2-[(2S)-4-[2-[[(2S)-4-[4-[2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[2-(hydroxymethyl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-[2-(trifluoromethyl)prop-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-2-yl]acetonitrile

C93H113F6N21O7 — CID 146609453

About 2-[(2S)-4-[2-[[(2S)-4-[4-[2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[2-(hydroxymethyl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-[2-(trifluoromethyl)prop-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[2-[[(2S)-4-[4-[2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[2-(hydroxymethyl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-[2-(trifluoromethyl)prop-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 146609453) has the molecular formula C93H113F6N21O7 and a molecular weight of 1751.05 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[[(2S)-4-[4-[2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[2-(hydroxymethyl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-[2-(trifluoromethyl)prop-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[2-[[(2S)-4-[4-[2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[2-(hydroxymethyl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-[2-(trifluoromethyl)prop-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 146609453
• Molecular Formula: C93H113F6N21O7
• Molecular Weight: 1751.05 g/mol
• Exact Mass: 1749.90
• IUPAC Name: 2-[(2S)-4-[2-[[(2S)-4-[4-[2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[2-(hydroxymethyl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-[2-(trifluoromethyl)prop-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: C=C(CO)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cc(C4C[C@@H](COc5nc6c(c(N7CCN(C(=O)C(=C)C(F)(F)F)[C@@H](CC#N)C7)n5)CCN(c5ccc(C7C[C@@H](COc8nc9c(c(N%10CCN(C(=O)/C=C/C(F)(F)F)[C@@H](CC#N)C%10)n8)CCN(c8cccc(C)c8C)C9)N(C)C7)c(C)c5C)C6)N(C)C4)cc(C)c2C)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C93H113F6N21O7/c1-56-14-12-16-80(59(56)4)112-31-23-74-77(49-112)103-91(107-84(74)115-34-37-118(67(46-115)20-27-100)83(122)19-26-92(94,95)96)127-55-72-42-66(45-111(72)11)73-17-18-81(62(7)61(73)6)113-32-24-75-78(50-113)104-90(108-85(75)117-36-39-120(69(48-117)22-29-102)88(124)63(8)93(97,98)99)126-54-71-41-65(44-110(71)10)64-40-57(2)60(5)82(43-64)114-33-25-76-79(51-114)105-89(125-53-70-15-13-30-109(70)9)106-86(76)116-35-38-119(68(47-116)21-28-101)87(123)58(3)52-121/h12,14,16-19,26,40,43,65-72,121H,3,8,13,15,20-25,30-39,41-42,44-55H2,1-2,4-7,9-11H3/b26-19+/t65?,66?,67-,68-,69-,70-,71-,72-/m0/s1
• InChIKey: KMVLJFQSBXOPIP-OJXGKJMWSA-N
• XLogP: 10.38
• TPSA: 286.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 24
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1751.05
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[2-[[(2S)-4-[4-[2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[2-(hydroxymethyl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-[2-(trifluoromethyl)prop-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[2-[[(2S)-4-[4-[2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[2-(hydroxymethyl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-[2-(trifluoromethyl)prop-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-2-yl]acetonitrile (CID 146609453) is 2-[(2S)-4-[2-[[(2S)-4-[4-[2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[2-(hydroxymethyl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-[2-(trifluoromethyl)prop-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[2-[[(2S)-4-[4-[2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[2-(hydroxymethyl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-[2-(trifluoromethyl)prop-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[2-[[(2S)-4-[4-[2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[2-(hydroxymethyl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-[2-(trifluoromethyl)prop-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-2-yl]acetonitrile is C=C(CO)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cc(C4C[C@@H](COc5nc6c(c(N7CCN(C(=O)C(=C)C(F)(F)F)[C@@H](CC#N)C7)n5)CCN(c5ccc(C7C[C@@H](COc8nc9c(c(N%10CCN(C(=O)/C=C/C(F)(F)F)[C@@H](CC#N)C%10)n8)CCN(c8cccc(C)c8C)C9)N(C)C7)c(C)c5C)C6)N(C)C4)cc(C)c2C)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[2-[[(2S)-4-[4-[2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[2-(hydroxymethyl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-[2-(trifluoromethyl)prop-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is KMVLJFQSBXOPIP-OJXGKJMWSA-N. The full InChI is InChI=1S/C93H113F6N21O7/c1-56-14-12-16-80(59(56)4)112-31-23-74-77(49-112)103-91(107-84(74)115-34-37-118(67(46-115)20-27-100)83(122)19-26-92(94,95)96)127-55-72-42-66(45-111(72)11)73-17-18-81(62(7)61(73)6)113-32-24-75-78(50-113)104-90(108-85(75)117-36-39-120(69(48-117)22-29-102)88(124)63(8)93(97,98)99)126-54-71-41-65(44-110(71)10)64-40-57(2)60(5)82(43-64)114-33-25-76-79(51-114)105-89(125-53-70-15-13-30-109(70)9)106-86(76)116-35-38-119(68(47-116)21-28-101)87(123)58(3)52-121/h12,14,16-19,26,40,43,65-72,121H,3,8,13,15,20-25,30-39,41-42,44-55H2,1-2,4-7,9-11H3/b26-19+/t65?,66?,67-,68-,69-,70-,71-,72-/m0/s1.

What are the key properties of 2-[(2S)-4-[2-[[(2S)-4-[4-[2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[2-(hydroxymethyl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-[2-(trifluoromethyl)prop-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[2-[[(2S)-4-[4-[2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[2-(hydroxymethyl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-[2-(trifluoromethyl)prop-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 1751.05 g/mol, XLogP of 10.38, 24 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2-[[(2S)-4-[4-[2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-[2-(hydroxymethyl)prop-2-enoyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-(cyanomethyl)-4-[2-(trifluoromethyl)prop-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2,3-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-7-(2,3-dimethylphenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 146609453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).