2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

C31H35ClFN7O — CID 139451299

IUPAC2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESN#CC[C@H]1CN(c2nc(OCC34CCCN3CCC4)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)CCN1
InChIInChI=1S/C31H35ClFN7O/c32-28-24(33)7-6-21-4-1-5-26(27(21)28)38-16-9-23-25(19-38)36-30(41-20-31-10-2-14-40(31)15-3-11-31)37-29(23)39-17-13-35-22(18-39)8-12-34/h1,4-7,22,35H,2-3,8-11,13-20H2/t22-/m0/s1
InChIKeyUAEAAJAEWFQUBR-QFIPXVFZSA-N
MW576.12 g/mol
LogP4.68
Rot. Bonds6

About 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 139451299) has the molecular formula C31H35ClFN7O and a molecular weight of 576.12 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
PubChem CID139451299
Molecular FormulaC31H35ClFN7O
Molecular Weight576.12 g/mol
Exact Mass575.26
IUPAC Name2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESN#CC[C@H]1CN(c2nc(OCC34CCCN3CCC4)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)CCN1
InChIInChI=1S/C31H35ClFN7O/c32-28-24(33)7-6-21-4-1-5-26(27(21)28)38-16-9-23-25(19-38)36-30(41-20-31-10-2-14-40(31)15-3-11-31)37-29(23)39-17-13-35-22(18-39)8-12-34/h1,4-7,22,35H,2-3,8-11,13-20H2/t22-/m0/s1
InChIKeyUAEAAJAEWFQUBR-QFIPXVFZSA-N
XLogP4.68
TPSA80.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.12
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 139451299) is 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is N#CC[C@H]1CN(c2nc(OCC34CCCN3CCC4)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)CCN1.
What is the InChIKey of 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The InChIKey is UAEAAJAEWFQUBR-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H35ClFN7O/c32-28-24(33)7-6-21-4-1-5-26(27(21)28)38-16-9-23-25(19-38)36-30(41-20-31-10-2-14-40(31)15-3-11-31)37-29(23)39-17-13-35-22(18-39)8-12-34/h1,4-7,22,35H,2-3,8-11,13-20H2/t22-/m0/s1.
What are the key properties of 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 576.12 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 139451299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).