2-[(2S)-4-[2-[[(2S)-4-[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C96H110F3N21O8 — CID 146478422

About 2-[(2S)-4-[2-[[(2S)-4-[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[2-[[(2S)-4-[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 146478422) has the molecular formula C96H110F3N21O8 and a molecular weight of 1743.07 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[[(2S)-4-[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[2-[[(2S)-4-[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 146478422
• Molecular Formula: C96H110F3N21O8
• Molecular Weight: 1743.07 g/mol
• Exact Mass: 1741.88
• IUPAC Name: 2-[(2S)-4-[2-[[(2S)-4-[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](OC)CN3C)nc3c2CCN(c2cc(C4C[C@@H](COc5nc6c(c(N7CCN(C(=O)C=C)C(CC#N)C7)n5)CCN(c5ccc(C7C[C@@H](COc8nc9c(c(N%10CCN(C(=O)C=C)[C@@H](CC#N)C%10)n8)CCN(c8ccccc8C(F)(F)F)C9)N(C)C7)c7ccccc57)C6)N(CCOC)C4)cc4ccccc24)C3)CC1CC#N
• InChI: InChI=1S/C96H110F3N21O8/c1-8-87(121)118-40-37-115(52-66(118)25-31-100)90-77-28-34-112(84-24-23-73(75-19-13-14-20-76(75)84)65-47-69(109(4)50-65)59-126-93-104-82-57-113(85-22-16-15-21-80(85)96(97,98)99)35-29-78(82)91(106-93)116-38-41-119(88(122)9-2)67(53-116)26-32-101)56-81(77)103-95(108-90)128-61-71-46-64(51-111(71)43-44-124-6)63-45-62-17-11-12-18-74(62)86(48-63)114-36-30-79-83(58-114)105-94(127-60-70-49-72(125-7)55-110(70)5)107-92(79)117-39-42-120(89(123)10-3)68(54-117)27-33-102/h8-24,45,48,64-72H,1-3,25-30,34-44,46-47,49-61H2,4-7H3/t64?,65?,66?,67-,68?,69-,70-,71-,72+/m0/s1
• InChIKey: AMKIDOWUNMIWCV-ZQORFRAVSA-N
• XLogP: 10.27
• TPSA: 284.95 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 27
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1743.07
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

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-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[2-[[(2S)-4-[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 146478422) is 2-[(2S)-4-[2-[[(2S)-4-[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[2-[[(2S)-4-[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[2-[[(2S)-4-[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](OC)CN3C)nc3c2CCN(c2cc(C4C[C@@H](COc5nc6c(c(N7CCN(C(=O)C=C)C(CC#N)C7)n5)CCN(c5ccc(C7C[C@@H](COc8nc9c(c(N%10CCN(C(=O)C=C)[C@@H](CC#N)C%10)n8)CCN(c8ccccc8C(F)(F)F)C9)N(C)C7)c7ccccc57)C6)N(CCOC)C4)cc4ccccc24)C3)CC1CC#N.

What is the InChIKey of 2-[(2S)-4-[2-[[(2S)-4-[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is AMKIDOWUNMIWCV-ZQORFRAVSA-N. The full InChI is InChI=1S/C96H110F3N21O8/c1-8-87(121)118-40-37-115(52-66(118)25-31-100)90-77-28-34-112(84-24-23-73(75-19-13-14-20-76(75)84)65-47-69(109(4)50-65)59-126-93-104-82-57-113(85-22-16-15-21-80(85)96(97,98)99)35-29-78(82)91(106-93)116-38-41-119(88(122)9-2)67(53-116)26-32-101)56-81(77)103-95(108-90)128-61-71-46-64(51-111(71)43-44-124-6)63-45-62-17-11-12-18-74(62)86(48-63)114-36-30-79-83(58-114)105-94(127-60-70-49-72(125-7)55-110(70)5)107-92(79)117-39-42-120(89(123)10-3)68(54-117)27-33-102/h8-24,45,48,64-72H,1-3,25-30,34-44,46-47,49-61H2,4-7H3/t64?,65?,66?,67-,68?,69-,70-,71-,72+/m0/s1.

What are the key properties of 2-[(2S)-4-[2-[[(2S)-4-[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[2-[[(2S)-4-[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 1743.07 g/mol, XLogP of 10.27, 27 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2-[[(2S)-4-[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[4-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 146478422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).