2-[(2S)-4-[2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-1-methyl-5-oxopyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(hydroxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C98H106F3N21O8 — CID 146531105

About 2-[(2S)-4-[2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-1-methyl-5-oxopyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(hydroxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-1-methyl-5-oxopyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(hydroxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 146531105) has the molecular formula C98H106F3N21O8 and a molecular weight of 1763.06 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-1-methyl-5-oxopyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(hydroxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-1-methyl-5-oxopyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(hydroxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 146531105
• Molecular Formula: C98H106F3N21O8
• Molecular Weight: 1763.06 g/mol
• Exact Mass: 1761.85
• IUPAC Name: 2-[(2S)-4-[2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-1-methyl-5-oxopyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(hydroxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CC(c4cc(N5CCc6c(nc(OC[C@@H]7CCC(=O)N7C)nc6N6CCN(C(=O)C(=C)F)[C@@H](CC#N)C6)C5)c5c(C)cccc5c4)CN3)nc3c2CCN(c2cc(C4C[C@@H](COc5nc6c(c(N7CCN(C(=O)C(=C)F)[C@@H](CC#N)C7)n5)CCN(c5cccc7cccc(CO)c57)C6)N(C)C4)cc4cccc(C)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C98H106F3N21O8/c1-58-12-8-16-64-40-67(44-84(87(58)64)115-32-26-79-82(53-115)108-97(129-56-75-20-21-86(124)113(75)7)110-92(79)119-36-39-122(95(127)62(5)101)74(50-119)24-30-104)69-42-71(105-46-69)55-128-96-106-81-52-116(33-27-78(81)90(109-96)117-34-37-120(93(125)60(3)99)72(48-117)22-28-102)85-45-68(41-65-17-9-13-59(2)88(65)85)70-43-76(112(6)47-70)57-130-98-107-80-51-114(83-19-11-15-63-14-10-18-66(54-123)89(63)83)31-25-77(80)91(111-98)118-35-38-121(94(126)61(4)100)73(49-118)23-29-103/h8-19,40-41,44-45,69-76,105,123H,3-5,20-27,31-39,42-43,46-57H2,1-2,6-7H3/t69?,70?,71-,72-,73-,74-,75-,76-/m0/s1
• InChIKey: UUGWIPFHQZEATR-YKELDGESSA-N
• XLogP: 10.95
• TPSA: 312.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 24
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1763.06
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	2
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-[(2S)-4-[2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-1-methyl-5-oxopyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(hydroxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-1-methyl-5-oxopyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(hydroxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 146531105) is 2-[(2S)-4-[2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-1-methyl-5-oxopyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(hydroxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-1-methyl-5-oxopyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(hydroxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-1-methyl-5-oxopyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(hydroxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CC(c4cc(N5CCc6c(nc(OC[C@@H]7CCC(=O)N7C)nc6N6CCN(C(=O)C(=C)F)[C@@H](CC#N)C6)C5)c5c(C)cccc5c4)CN3)nc3c2CCN(c2cc(C4C[C@@H](COc5nc6c(c(N7CCN(C(=O)C(=C)F)[C@@H](CC#N)C7)n5)CCN(c5cccc7cccc(CO)c57)C6)N(C)C4)cc4cccc(C)c24)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-1-methyl-5-oxopyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(hydroxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is UUGWIPFHQZEATR-YKELDGESSA-N. The full InChI is InChI=1S/C98H106F3N21O8/c1-58-12-8-16-64-40-67(44-84(87(58)64)115-32-26-79-82(53-115)108-97(129-56-75-20-21-86(124)113(75)7)110-92(79)119-36-39-122(95(127)62(5)101)74(50-119)24-30-104)69-42-71(105-46-69)55-128-96-106-81-52-116(33-27-78(81)90(109-96)117-34-37-120(93(125)60(3)99)72(48-117)22-28-102)85-45-68(41-65-17-9-13-59(2)88(65)85)70-43-76(112(6)47-70)57-130-98-107-80-51-114(83-19-11-15-63-14-10-18-66(54-123)89(63)83)31-25-77(80)91(111-98)118-35-38-121(94(126)61(4)100)73(49-118)23-29-103/h8-19,40-41,44-45,69-76,105,123H,3-5,20-27,31-39,42-43,46-57H2,1-2,6-7H3/t69?,70?,71-,72-,73-,74-,75-,76-/m0/s1.

What are the key properties of 2-[(2S)-4-[2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-1-methyl-5-oxopyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(hydroxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-1-methyl-5-oxopyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(hydroxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 1763.06 g/mol, XLogP of 10.95, 24 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-4-[4-[4-[(3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-[[(2S)-1-methyl-5-oxopyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-yl]-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(hydroxymethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 146531105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).