BIRRUHSPGNXSRD-GOTSBHOMSA-N

Name: BIRRUHSPGNXSRD-GOTSBHOMSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₃₂H₃₄F₃N₇O₂ — CID 155211281

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

SMILESCc1cccc2cccc(-c3ncc4c(N5CCN[C@@H](CC#N)C5)nc(OC[C@@H]5CCCN5C)nc4c3OCC(F)(F)F)c12

InChIInChI=1S/C32H34F3N7O2/c1-20-6-3-7-21-8-4-10-24(26(20)21)27-29(44-19-32(33,34)35)28-25(16-38-27)30(42-15-13-37-22(17-42)11-12-36)40-31(39-28)43-18-23-9-5-14-41(23)2/h3-4,6-8,10,16,22-23,37H,5,9,11,13-15,17-19H2,1-2H3/t22-,23-/m0/s1

InChIKeyBIRRUHSPGNXSRD-GOTSBHOMSA-N

MW605.67 g/mol

LogP5.26

Rot. Bonds8

About BIRRUHSPGNXSRD-GOTSBHOMSA-N

BIRRUHSPGNXSRD-GOTSBHOMSA-N (PubChem CID 155211281) has the molecular formula C₃₂H₃₄F₃N₇O₂ and a molecular weight of 605.67 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name	BIRRUHSPGNXSRD-GOTSBHOMSA-N
PubChem CID	155211281
Molecular Formula	C₃₂H₃₄F₃N₇O₂
Molecular Weight	605.67 g/mol
Exact Mass	605.27
IUPAC Name	2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILES	Cc1cccc2cccc(-c3ncc4c(N5CCN[C@@H](CC#N)C5)nc(OC[C@@H]5CCCN5C)nc4c3OCC(F)(F)F)c12
InChI	InChI=1S/C32H34F3N7O2/c1-20-6-3-7-21-8-4-10-24(26(20)21)27-29(44-19-32(33,34)35)28-25(16-38-27)30(42-15-13-37-22(17-42)11-12-36)40-31(39-28)43-18-23-9-5-14-41(23)2/h3-4,6-8,10,16,22-23,37H,5,9,11,13-15,17-19H2,1-2H3/t22-,23-/m0/s1
InChIKey	BIRRUHSPGNXSRD-GOTSBHOMSA-N
XLogP	5.26
TPSA	99.43 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.67
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of BIRRUHSPGNXSRD-GOTSBHOMSA-N?

The IUPAC name of BIRRUHSPGNXSRD-GOTSBHOMSA-N (CID 155211281) is 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for BIRRUHSPGNXSRD-GOTSBHOMSA-N?

The canonical SMILES for BIRRUHSPGNXSRD-GOTSBHOMSA-N is Cc1cccc2cccc(-c3ncc4c(N5CCN[C@@H](CC#N)C5)nc(OC[C@@H]5CCCN5C)nc4c3OCC(F)(F)F)c12.

What is the InChIKey of BIRRUHSPGNXSRD-GOTSBHOMSA-N?

The InChIKey is BIRRUHSPGNXSRD-GOTSBHOMSA-N. The full InChI is InChI=1S/C32H34F3N7O2/c1-20-6-3-7-21-8-4-10-24(26(20)21)27-29(44-19-32(33,34)35)28-25(16-38-27)30(42-15-13-37-22(17-42)11-12-36)40-31(39-28)43-18-23-9-5-14-41(23)2/h3-4,6-8,10,16,22-23,37H,5,9,11,13-15,17-19H2,1-2H3/t22-,23-/m0/s1.

What are the key properties of BIRRUHSPGNXSRD-GOTSBHOMSA-N?

BIRRUHSPGNXSRD-GOTSBHOMSA-N has a molecular weight of 605.67 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for BIRRUHSPGNXSRD-GOTSBHOMSA-N is sourced from PubChem (CID 155211281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 155211281 — identifiers, structure, computed properties (public domain)

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