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

C90H100F8N22O7 — CID 154927307

About 2-[(2S)-4-[2-[[(2R)-4-[5-[4-[(3S)-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]-3-fluoro-4-(trifluoromethyl)-2-pyridinyl]-1-methylpyrrolidin-2-yl]methoxy]-7-[4-[[(3R,5S)-5-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]oxymethyl]-3-fluoro-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-[[(2R)-4-[5-[4-[(3S)-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]-3-fluoro-4-(trifluoromethyl)-2-pyridinyl]-1-methylpyrrolidin-2-yl]methoxy]-7-[4-[[(3R,5S)-5-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]oxymethyl]-3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 154927307) has the molecular formula C90H100F8N22O7 and a molecular weight of 1753.92 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[[(2R)-4-[5-[4-[(3S)-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]-3-fluoro-4-(trifluoromethyl)-2-pyridinyl]-1-methylpyrrolidin-2-yl]methoxy]-7-[4-[[(3R,5S)-5-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]oxymethyl]-3-fluoro-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-[[(2R)-4-[5-[4-[(3S)-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]-3-fluoro-4-(trifluoromethyl)-2-pyridinyl]-1-methylpyrrolidin-2-yl]methoxy]-7-[4-[[(3R,5S)-5-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]oxymethyl]-3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 154927307
• Molecular Formula: C90H100F8N22O7
• Molecular Weight: 1753.92 g/mol
• Exact Mass: 1752.80
• IUPAC Name: 2-[(2S)-4-[2-[[(2R)-4-[5-[4-[(3S)-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]-3-fluoro-4-(trifluoromethyl)-2-pyridinyl]-1-methylpyrrolidin-2-yl]methoxy]-7-[4-[[(3R,5S)-5-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]oxymethyl]-3-fluoro-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](OCc4ccc(N5CCc6c(nc(OC[C@H]7CC(c8ncc(N9CCc%10c(nc(OC[C@@H]%11CCCN%11C)nc%10N%10CCN(C(=O)C=C)[C@@H](CC#N)C%10)C9)c(C(F)(F)F)c8F)CN7C)nc6N6CCN(C(=O)C=C)[C@@H](CC#N)C6)C5)c(C(F)(F)F)c4F)CN3C)nc3c2CCN(c2cccc4ccccc24)C3)CC1CC#N
• InChI: InChI=1S/C90H100F8N22O7/c1-7-75(121)118-37-34-115(44-58(118)21-27-99)83-66-24-31-112(72-18-12-15-55-14-10-11-17-65(55)72)48-69(66)103-88(108-83)127-54-63-41-64(47-111(63)6)124-51-56-19-20-73(78(80(56)91)89(93,94)95)113-32-25-67-70(49-113)104-87(107-84(67)116-35-38-119(76(122)8-2)59(45-116)22-28-100)126-53-62-40-57(43-110(62)5)82-81(92)79(90(96,97)98)74(42-102-82)114-33-26-68-71(50-114)105-86(125-52-61-16-13-30-109(61)4)106-85(68)117-36-39-120(77(123)9-3)60(46-117)23-29-101/h7-12,14-15,17-20,42,57-64H,1-3,13,16,21-26,30-41,43-54H2,4-6H3/t57?,58?,59-,60-,61-,62+,63-,64+/m0/s1
• InChIKey: KBPZPDPWYKEGTD-DLTFBCPHSA-N
• XLogP: 9.97
• TPSA: 288.61 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 25
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1753.92
LogP ≤ 5	9.97
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-[[(2R)-4-[5-[4-[(3S)-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]-3-fluoro-4-(trifluoromethyl)-2-pyridinyl]-1-methylpyrrolidin-2-yl]methoxy]-7-[4-[[(3R,5S)-5-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]oxymethyl]-3-fluoro-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-[[(2R)-4-[5-[4-[(3S)-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]-3-fluoro-4-(trifluoromethyl)-2-pyridinyl]-1-methylpyrrolidin-2-yl]methoxy]-7-[4-[[(3R,5S)-5-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]oxymethyl]-3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 154927307) is 2-[(2S)-4-[2-[[(2R)-4-[5-[4-[(3S)-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]-3-fluoro-4-(trifluoromethyl)-2-pyridinyl]-1-methylpyrrolidin-2-yl]methoxy]-7-[4-[[(3R,5S)-5-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]oxymethyl]-3-fluoro-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-[[(2R)-4-[5-[4-[(3S)-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]-3-fluoro-4-(trifluoromethyl)-2-pyridinyl]-1-methylpyrrolidin-2-yl]methoxy]-7-[4-[[(3R,5S)-5-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]oxymethyl]-3-fluoro-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-[[(2R)-4-[5-[4-[(3S)-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]-3-fluoro-4-(trifluoromethyl)-2-pyridinyl]-1-methylpyrrolidin-2-yl]methoxy]-7-[4-[[(3R,5S)-5-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]oxymethyl]-3-fluoro-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](OCc4ccc(N5CCc6c(nc(OC[C@H]7CC(c8ncc(N9CCc%10c(nc(OC[C@@H]%11CCCN%11C)nc%10N%10CCN(C(=O)C=C)[C@@H](CC#N)C%10)C9)c(C(F)(F)F)c8F)CN7C)nc6N6CCN(C(=O)C=C)[C@@H](CC#N)C6)C5)c(C(F)(F)F)c4F)CN3C)nc3c2CCN(c2cccc4ccccc24)C3)CC1CC#N.

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

The InChIKey is KBPZPDPWYKEGTD-DLTFBCPHSA-N. The full InChI is InChI=1S/C90H100F8N22O7/c1-7-75(121)118-37-34-115(44-58(118)21-27-99)83-66-24-31-112(72-18-12-15-55-14-10-11-17-65(55)72)48-69(66)103-88(108-83)127-54-63-41-64(47-111(63)6)124-51-56-19-20-73(78(80(56)91)89(93,94)95)113-32-25-67-70(49-113)104-87(107-84(67)116-35-38-119(76(122)8-2)59(45-116)22-28-100)126-53-62-40-57(43-110(62)5)82-81(92)79(90(96,97)98)74(42-102-82)114-33-26-68-71(50-114)105-86(125-52-61-16-13-30-109(61)4)106-85(68)117-36-39-120(77(123)9-3)60(46-117)23-29-101/h7-12,14-15,17-20,42,57-64H,1-3,13,16,21-26,30-41,43-54H2,4-6H3/t57?,58?,59-,60-,61-,62+,63-,64+/m0/s1.

What are the key properties of 2-[(2S)-4-[2-[[(2R)-4-[5-[4-[(3S)-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]-3-fluoro-4-(trifluoromethyl)-2-pyridinyl]-1-methylpyrrolidin-2-yl]methoxy]-7-[4-[[(3R,5S)-5-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]oxymethyl]-3-fluoro-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-[[(2R)-4-[5-[4-[(3S)-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]-3-fluoro-4-(trifluoromethyl)-2-pyridinyl]-1-methylpyrrolidin-2-yl]methoxy]-7-[4-[[(3R,5S)-5-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]oxymethyl]-3-fluoro-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 1753.92 g/mol, XLogP of 9.97, 25 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2-[[(2R)-4-[5-[4-[(3S)-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]-3-fluoro-4-(trifluoromethyl)-2-pyridinyl]-1-methylpyrrolidin-2-yl]methoxy]-7-[4-[[(3R,5S)-5-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]oxymethyl]-3-fluoro-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 154927307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).