2-[(2S)-4-[2-[[(2S)-4-[7-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-methylindol-5-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(2,3-dihydro-1-benzofuran-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C91H109FN22O7 — CID 146478400

About 2-[(2S)-4-[2-[[(2S)-4-[7-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-methylindol-5-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(2,3-dihydro-1-benzofuran-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[2-[[(2S)-4-[7-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-methylindol-5-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(2,3-dihydro-1-benzofuran-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 146478400) has the molecular formula C91H109FN22O7 and a molecular weight of 1642.02 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[[(2S)-4-[7-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-methylindol-5-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(2,3-dihydro-1-benzofuran-7-yl)-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-[7-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-methylindol-5-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(2,3-dihydro-1-benzofuran-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 146478400
• Molecular Formula: C91H109FN22O7
• Molecular Weight: 1642.02 g/mol
• Exact Mass: 1640.88
• IUPAC Name: 2-[(2S)-4-[2-[[(2S)-4-[7-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-methylindol-5-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(2,3-dihydro-1-benzofuran-7-yl)-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](F)CN3C)nc3c2CCN(c2cc(C4C[C@@H](COc5nc6c(c(N7CCN(C(=O)C=C)[C@@H](CC#N)C7)n5)CCN(c5cc(C7C[C@@H](COc8nc9c(c(N%10CCN(C(=O)C=C)[C@@H](CC#N)C%10)n8)CCN(c8cccc%10c8OCC%10)C9)N(C)C7)cc7ccn(C)c57)C6)N(C)C4)cc(C)c2C)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C91H109FN22O7/c1-10-81(115)112-34-31-109(48-66(112)16-24-93)86-72-20-28-106(78-15-13-14-59-23-37-118-85(59)78)51-75(72)96-89(99-86)120-55-70-41-64(46-104(70)8)62-39-60-19-27-102(6)84(60)80(43-62)108-30-22-74-77(53-108)98-90(100-88(74)111-33-36-114(83(117)12-3)68(50-111)18-26-95)119-54-69-40-63(45-103(69)7)61-38-57(4)58(5)79(42-61)107-29-21-73-76(52-107)97-91(121-56-71-44-65(92)47-105(71)9)101-87(73)110-32-35-113(82(116)11-2)67(49-110)17-25-94/h10-15,19,27,38-39,42-43,63-71H,1-3,16-18,20-23,28-37,40-41,44-56H2,4-9H3/t63?,64?,65-,66+,67+,68+,69+,70+,71+/m1/s1
• InChIKey: KENXBKLLYPLLHE-BOVZATTHSA-N
• XLogP: 8.29
• TPSA: 280.65 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1642.02
LogP ≤ 5	8.29
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-[7-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-methylindol-5-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(2,3-dihydro-1-benzofuran-7-yl)-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-[7-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-methylindol-5-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(2,3-dihydro-1-benzofuran-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 146478400) is 2-[(2S)-4-[2-[[(2S)-4-[7-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-methylindol-5-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(2,3-dihydro-1-benzofuran-7-yl)-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-[7-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-methylindol-5-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(2,3-dihydro-1-benzofuran-7-yl)-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-[7-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-methylindol-5-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(2,3-dihydro-1-benzofuran-7-yl)-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](F)CN3C)nc3c2CCN(c2cc(C4C[C@@H](COc5nc6c(c(N7CCN(C(=O)C=C)[C@@H](CC#N)C7)n5)CCN(c5cc(C7C[C@@H](COc8nc9c(c(N%10CCN(C(=O)C=C)[C@@H](CC#N)C%10)n8)CCN(c8cccc%10c8OCC%10)C9)N(C)C7)cc7ccn(C)c57)C6)N(C)C4)cc(C)c2C)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[2-[[(2S)-4-[7-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-methylindol-5-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(2,3-dihydro-1-benzofuran-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is KENXBKLLYPLLHE-BOVZATTHSA-N. The full InChI is InChI=1S/C91H109FN22O7/c1-10-81(115)112-34-31-109(48-66(112)16-24-93)86-72-20-28-106(78-15-13-14-59-23-37-118-85(59)78)51-75(72)96-89(99-86)120-55-70-41-64(46-104(70)8)62-39-60-19-27-102(6)84(60)80(43-62)108-30-22-74-77(53-108)98-90(100-88(74)111-33-36-114(83(117)12-3)68(50-111)18-26-95)119-54-69-40-63(45-103(69)7)61-38-57(4)58(5)79(42-61)107-29-21-73-76(52-107)97-91(121-56-71-44-65(92)47-105(71)9)101-87(73)110-32-35-113(82(116)11-2)67(49-110)17-25-94/h10-15,19,27,38-39,42-43,63-71H,1-3,16-18,20-23,28-37,40-41,44-56H2,4-9H3/t63?,64?,65-,66+,67+,68+,69+,70+,71+/m1/s1.

What are the key properties of 2-[(2S)-4-[2-[[(2S)-4-[7-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-methylindol-5-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(2,3-dihydro-1-benzofuran-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[2-[[(2S)-4-[7-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-methylindol-5-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(2,3-dihydro-1-benzofuran-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 1642.02 g/mol, XLogP of 8.29, 23 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-[7-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[3-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4,5-dimethylphenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-methylindol-5-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-(2,3-dihydro-1-benzofuran-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 146478400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).