2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

C33H43F2N9O2 — CID 138611131

IUPAC2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESCc1cc2c(cnn2C2CCCCO2)c(N2CCc3c(nc(OC[C@@H]4CC(F)(F)CN4C)nc3N3CCN[C@@H](CC#N)C3)C2)c1C
InChIInChI=1S/C33H43F2N9O2/c1-21-14-28-26(16-38-44(28)29-6-4-5-13-45-29)30(22(21)2)42-11-8-25-27(18-42)39-32(46-19-24-15-33(34,35)20-41(24)3)40-31(25)43-12-10-37-23(17-43)7-9-36/h14,16,23-24,29,37H,4-8,10-13,15,17-20H2,1-3H3/t23-,24-,29?/m0/s1
InChIKeyCNAUDTSUFMXVMS-AOHZEJALSA-N
MW635.76 g/mol
LogP4.12
Rot. Bonds7

About 2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 138611131) has the molecular formula C33H43F2N9O2 and a molecular weight of 635.76 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
PubChem CID138611131
Molecular FormulaC33H43F2N9O2
Molecular Weight635.76 g/mol
Exact Mass635.35
IUPAC Name2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESCc1cc2c(cnn2C2CCCCO2)c(N2CCc3c(nc(OC[C@@H]4CC(F)(F)CN4C)nc3N3CCN[C@@H](CC#N)C3)C2)c1C
InChIInChI=1S/C33H43F2N9O2/c1-21-14-28-26(16-38-44(28)29-6-4-5-13-45-29)30(22(21)2)42-11-8-25-27(18-42)39-32(46-19-24-15-33(34,35)20-41(24)3)40-31(25)43-12-10-37-23(17-43)7-9-36/h14,16,23-24,29,37H,4-8,10-13,15,17-20H2,1-3H3/t23-,24-,29?/m0/s1
InChIKeyCNAUDTSUFMXVMS-AOHZEJALSA-N
XLogP4.12
TPSA107.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.76
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 138611131) is 2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is Cc1cc2c(cnn2C2CCCCO2)c(N2CCc3c(nc(OC[C@@H]4CC(F)(F)CN4C)nc3N3CCN[C@@H](CC#N)C3)C2)c1C.
What is the InChIKey of 2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The InChIKey is CNAUDTSUFMXVMS-AOHZEJALSA-N. The full InChI is InChI=1S/C33H43F2N9O2/c1-21-14-28-26(16-38-44(28)29-6-4-5-13-45-29)30(22(21)2)42-11-8-25-27(18-42)39-32(46-19-24-15-33(34,35)20-41(24)3)40-31(25)43-12-10-37-23(17-43)7-9-36/h14,16,23-24,29,37H,4-8,10-13,15,17-20H2,1-3H3/t23-,24-,29?/m0/s1.
What are the key properties of 2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 635.76 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 138611131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).