2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[4-(3-fluoroazetidin-1-yl)but-2-ynoyl]piperazin-2-yl]acetonitrile

C36H40ClFN8O2 — CID 138637927

IUPAC2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[4-(3-fluoroazetidin-1-yl)but-2-ynoyl]piperazin-2-yl]acetonitrile
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)C#CCN4CC(F)C4)[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2
InChIInChI=1S/C36H40ClFN8O2/c1-42-15-4-8-28(42)24-48-36-40-31-23-44(32-10-3-7-25-6-2-9-30(37)34(25)32)17-13-29(31)35(41-36)45-18-19-46(27(22-45)12-14-39)33(47)11-5-16-43-20-26(38)21-43/h2-3,6-7,9-10,26-28H,4,8,12-13,15-24H2,1H3/t27-,28-/m0/s1
InChIKeyKPALCOYNHFNCBA-NSOVKSMOSA-N
MW671.22 g/mol
LogP3.91
Rot. Bonds7

About 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[4-(3-fluoroazetidin-1-yl)but-2-ynoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[4-(3-fluoroazetidin-1-yl)but-2-ynoyl]piperazin-2-yl]acetonitrile (PubChem CID 138637927) has the molecular formula C36H40ClFN8O2 and a molecular weight of 671.22 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[4-(3-fluoroazetidin-1-yl)but-2-ynoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[4-(3-fluoroazetidin-1-yl)but-2-ynoyl]piperazin-2-yl]acetonitrile
PubChem CID138637927
Molecular FormulaC36H40ClFN8O2
Molecular Weight671.22 g/mol
Exact Mass670.29
IUPAC Name2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[4-(3-fluoroazetidin-1-yl)but-2-ynoyl]piperazin-2-yl]acetonitrile
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)C#CCN4CC(F)C4)[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2
InChIInChI=1S/C36H40ClFN8O2/c1-42-15-4-8-28(42)24-48-36-40-31-23-44(32-10-3-7-25-6-2-9-30(37)34(25)32)17-13-29(31)35(41-36)45-18-19-46(27(22-45)12-14-39)33(47)11-5-16-43-20-26(38)21-43/h2-3,6-7,9-10,26-28H,4,8,12-13,15-24H2,1H3/t27-,28-/m0/s1
InChIKeyKPALCOYNHFNCBA-NSOVKSMOSA-N
XLogP3.91
TPSA92.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.22
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[4-(3-fluoroazetidin-1-yl)but-2-ynoyl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[4-(3-fluoroazetidin-1-yl)but-2-ynoyl]piperazin-2-yl]acetonitrile (CID 138637927) is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[4-(3-fluoroazetidin-1-yl)but-2-ynoyl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[4-(3-fluoroazetidin-1-yl)but-2-ynoyl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[4-(3-fluoroazetidin-1-yl)but-2-ynoyl]piperazin-2-yl]acetonitrile is CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)C#CCN4CC(F)C4)[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2.
What is the InChIKey of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[4-(3-fluoroazetidin-1-yl)but-2-ynoyl]piperazin-2-yl]acetonitrile?
The InChIKey is KPALCOYNHFNCBA-NSOVKSMOSA-N. The full InChI is InChI=1S/C36H40ClFN8O2/c1-42-15-4-8-28(42)24-48-36-40-31-23-44(32-10-3-7-25-6-2-9-30(37)34(25)32)17-13-29(31)35(41-36)45-18-19-46(27(22-45)12-14-39)33(47)11-5-16-43-20-26(38)21-43/h2-3,6-7,9-10,26-28H,4,8,12-13,15-24H2,1H3/t27-,28-/m0/s1.
What are the key properties of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[4-(3-fluoroazetidin-1-yl)but-2-ynoyl]piperazin-2-yl]acetonitrile?
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[4-(3-fluoroazetidin-1-yl)but-2-ynoyl]piperazin-2-yl]acetonitrile has a molecular weight of 671.22 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[4-(3-fluoroazetidin-1-yl)but-2-ynoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 138637927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).