8-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5,6-dimethylindol-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalene-1-carbonitrile

C98H109F2N23O6 — CID 146531038

About 8-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5,6-dimethylindol-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalene-1-carbonitrile

8-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5,6-dimethylindol-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalene-1-carbonitrile (PubChem CID 146531038) has the molecular formula C98H109F2N23O6 and a molecular weight of 1743.10 g/mol. Its IUPAC name is 8-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5,6-dimethylindol-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalene-1-carbonitrile.

Molecular Properties

• Compound Name: 8-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5,6-dimethylindol-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalene-1-carbonitrile
• PubChem CID: 146531038
• Molecular Formula: C98H109F2N23O6
• Molecular Weight: 1743.10 g/mol
• Exact Mass: 1741.89
• IUPAC Name: 8-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5,6-dimethylindol-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalene-1-carbonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CC(c4ccc(N5CCc6c(nc(OC[C@@H]7CC(F)(F)CN7C)nc6N6CCN(C(=O)C=C)[C@@H](CC#N)C6)C5)c5c(C)cccc45)CN3C)nc3c2CCN(c2c(C)c(C)cc4c2ccn4C2C[C@@H](COc4nc5c(c(N6CCN(C(=O)C=C)[C@@H](CC#N)C6)n4)CCN(c4cccc6cccc(C#N)c46)C5)N(C)C2)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C98H109F2N23O6/c1-10-86(124)121-41-38-117(51-67(121)24-31-101)92-76-27-34-114(83-21-15-18-64-17-14-19-65(48-104)90(64)83)54-80(76)105-95(108-92)128-58-72-46-70(50-112(72)8)120-37-30-79-85(120)44-62(5)63(6)91(79)116-36-29-78-82(56-116)107-96(109-94(78)119-40-43-123(88(126)12-3)69(53-119)26-33-103)127-57-71-45-66(49-111(71)7)74-22-23-84(89-61(4)16-13-20-75(74)89)115-35-28-77-81(55-115)106-97(129-59-73-47-98(99,100)60-113(73)9)110-93(77)118-39-42-122(87(125)11-2)68(52-118)25-32-102/h10-23,30,37,44,66-73H,1-3,24-29,34-36,38-43,45-47,49-60H2,4-9H3/t66?,67-,68-,69-,70?,71-,72-,73-/m0/s1
• InChIKey: KMETXJSWNLONCW-FZLMNHBRSA-N
• XLogP: 11.06
• TPSA: 295.21 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1743.10
LogP ≤ 5	11.06
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 8-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5,6-dimethylindol-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalene-1-carbonitrile?

The IUPAC name of 8-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5,6-dimethylindol-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalene-1-carbonitrile (CID 146531038) is 8-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5,6-dimethylindol-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalene-1-carbonitrile.

What is the SMILES notation for 8-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5,6-dimethylindol-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalene-1-carbonitrile?

The canonical SMILES for 8-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5,6-dimethylindol-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalene-1-carbonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CC(c4ccc(N5CCc6c(nc(OC[C@@H]7CC(F)(F)CN7C)nc6N6CCN(C(=O)C=C)[C@@H](CC#N)C6)C5)c5c(C)cccc45)CN3C)nc3c2CCN(c2c(C)c(C)cc4c2ccn4C2C[C@@H](COc4nc5c(c(N6CCN(C(=O)C=C)[C@@H](CC#N)C6)n4)CCN(c4cccc6cccc(C#N)c46)C5)N(C)C2)C3)C[C@@H]1CC#N.

What is the InChIKey of 8-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5,6-dimethylindol-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalene-1-carbonitrile?

The InChIKey is KMETXJSWNLONCW-FZLMNHBRSA-N. The full InChI is InChI=1S/C98H109F2N23O6/c1-10-86(124)121-41-38-117(51-67(121)24-31-101)92-76-27-34-114(83-21-15-18-64-17-14-19-65(48-104)90(64)83)54-80(76)105-95(108-92)128-58-72-46-70(50-112(72)8)120-37-30-79-85(120)44-62(5)63(6)91(79)116-36-29-78-82(56-116)107-96(109-94(78)119-40-43-123(88(126)12-3)69(53-119)26-33-103)127-57-71-45-66(49-111(71)7)74-22-23-84(89-61(4)16-13-20-75(74)89)115-35-28-77-81(55-115)106-97(129-59-73-47-98(99,100)60-113(73)9)110-93(77)118-39-42-122(87(125)11-2)68(52-118)25-32-102/h10-23,30,37,44,66-73H,1-3,24-29,34-36,38-43,45-47,49-60H2,4-9H3/t66?,67-,68-,69-,70?,71-,72-,73-/m0/s1.

What are the key properties of 8-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5,6-dimethylindol-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalene-1-carbonitrile?

8-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5,6-dimethylindol-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalene-1-carbonitrile has a molecular weight of 1743.10 g/mol, XLogP of 11.06, 23 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5,6-dimethylindol-1-yl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 146531038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).