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

C90H99F8N21O7 — CID 146478307

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

2-[4-[2-[[(3R)-5-[3-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2R)-4-[3-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-fluoro-4-(trifluoromethyl)phenyl]-4-methylmorpholin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 146478307) has the molecular formula C90H99F8N21O7 and a molecular weight of 1738.91 g/mol. Its IUPAC name is 2-[4-[2-[[(3R)-5-[3-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2R)-4-[3-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-fluoro-4-(trifluoromethyl)phenyl]-4-methylmorpholin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[2-[[(3R)-5-[3-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2R)-4-[3-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-fluoro-4-(trifluoromethyl)phenyl]-4-methylmorpholin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 146478307
• Molecular Formula: C90H99F8N21O7
• Molecular Weight: 1738.91 g/mol
• Exact Mass: 1737.79
• IUPAC Name: 2-[4-[2-[[(3R)-5-[3-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2R)-4-[3-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-fluoro-4-(trifluoromethyl)phenyl]-4-methylmorpholin-3-yl]methoxy]-7-naphthalen-1-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]3CCCN3C)nc3c2CCN(c2c(C(F)(F)F)ccc(C4C[C@H](COc5nc6c(c(N7CCN(C(=O)C=C)[C@@H](CC#N)C7)n5)CCN(c5cc(C7COC[C@H](COc8nc9c(c(N%10CCN(C(=O)C=C)C(CC#N)C%10)n8)CCN(c8cccc%10ccccc8%10)C9)N7C)cc(F)c5C(F)(F)F)C6)N(C)C4)c2F)C3)CC1CC#N
• InChI: InChI=1S/C90H99F8N21O7/c1-7-77(120)117-37-34-114(44-58(117)21-27-99)83-66-24-31-111(74-18-12-15-55-14-10-11-17-64(55)74)47-71(66)102-88(107-83)126-53-63-50-123-54-76(110(63)6)56-41-70(91)80(90(96,97)98)75(42-56)112-32-25-67-72(48-112)103-87(106-84(67)115-35-38-118(78(121)8-2)59(45-115)22-28-100)125-52-62-40-57(43-109(62)5)65-19-20-69(89(93,94)95)82(81(65)92)113-33-26-68-73(49-113)104-86(124-51-61-16-13-30-108(61)4)105-85(68)116-36-39-119(79(122)9-3)60(46-116)23-29-101/h7-12,14-15,17-20,41-42,57-63,76H,1-3,13,16,21-26,30-40,43-54H2,4-6H3/t57?,58?,59-,60?,61-,62+,63+,76?/m0/s1
• InChIKey: KYISJLYYZDQOOI-QMIQYAGHSA-N
• XLogP: 10.35
• TPSA: 275.72 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 23
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1738.91
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	0
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-[4-[2-[[(3R)-5-[3-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2R)-4-[3-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-fluoro-4-(trifluoromethyl)phenyl]-4-methylmorpholin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[2-[[(3R)-5-[3-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2R)-4-[3-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-fluoro-4-(trifluoromethyl)phenyl]-4-methylmorpholin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 146478307) is 2-[4-[2-[[(3R)-5-[3-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2R)-4-[3-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-fluoro-4-(trifluoromethyl)phenyl]-4-methylmorpholin-3-yl]methoxy]-7-naphthalen-1-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-[4-[2-[[(3R)-5-[3-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2R)-4-[3-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-fluoro-4-(trifluoromethyl)phenyl]-4-methylmorpholin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[2-[[(3R)-5-[3-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2R)-4-[3-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-fluoro-4-(trifluoromethyl)phenyl]-4-methylmorpholin-3-yl]methoxy]-7-naphthalen-1-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]3CCCN3C)nc3c2CCN(c2c(C(F)(F)F)ccc(C4C[C@H](COc5nc6c(c(N7CCN(C(=O)C=C)[C@@H](CC#N)C7)n5)CCN(c5cc(C7COC[C@H](COc8nc9c(c(N%10CCN(C(=O)C=C)C(CC#N)C%10)n8)CCN(c8cccc%10ccccc8%10)C9)N7C)cc(F)c5C(F)(F)F)C6)N(C)C4)c2F)C3)CC1CC#N.

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

The InChIKey is KYISJLYYZDQOOI-QMIQYAGHSA-N. The full InChI is InChI=1S/C90H99F8N21O7/c1-7-77(120)117-37-34-114(44-58(117)21-27-99)83-66-24-31-111(74-18-12-15-55-14-10-11-17-64(55)74)47-71(66)102-88(107-83)126-53-63-50-123-54-76(110(63)6)56-41-70(91)80(90(96,97)98)75(42-56)112-32-25-67-72(48-112)103-87(106-84(67)115-35-38-118(78(121)8-2)59(45-115)22-28-100)125-52-62-40-57(43-109(62)5)65-19-20-69(89(93,94)95)82(81(65)92)113-33-26-68-73(49-113)104-86(124-51-61-16-13-30-108(61)4)105-85(68)116-36-39-119(79(122)9-3)60(46-116)23-29-101/h7-12,14-15,17-20,41-42,57-63,76H,1-3,13,16,21-26,30-40,43-54H2,4-6H3/t57?,58?,59-,60?,61-,62+,63+,76?/m0/s1.

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

2-[4-[2-[[(3R)-5-[3-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2R)-4-[3-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-fluoro-4-(trifluoromethyl)phenyl]-4-methylmorpholin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 1738.91 g/mol, XLogP of 10.35, 23 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[(3R)-5-[3-[4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2R)-4-[3-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-fluoro-4-(trifluoromethyl)phenyl]-4-methylmorpholin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 146478307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).