GRRIIMXGYIQXDB-SFHVURJKSA-N

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

C₂₃H₃₁F₃N₈O — CID 118002788

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

IUPAC1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

SMILESCNc1nccc(N2CC[C@H](NC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)C2)n1

InChIInChI=1S/C23H31F3N8O/c1-27-21-28-7-5-20(31-21)34-8-6-18(15-34)30-22(35)29-17-4-3-16(19(13-17)23(24,25)26)14-33-11-9-32(2)10-12-33/h3-5,7,13,18H,6,8-12,14-15H2,1-2H3,(H,27,28,31)(H2,29,30,35)/t18-/m0/s1

InChIKeyGRRIIMXGYIQXDB-SFHVURJKSA-N

MW492.55 g/mol

LogP2.68

Rot. Bonds6

About GRRIIMXGYIQXDB-SFHVURJKSA-N

GRRIIMXGYIQXDB-SFHVURJKSA-N (PubChem CID 118002788) has the molecular formula C₂₃H₃₁F₃N₈O and a molecular weight of 492.55 g/mol. Its IUPAC name is 1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name	GRRIIMXGYIQXDB-SFHVURJKSA-N
PubChem CID	118002788
Molecular Formula	C₂₃H₃₁F₃N₈O
Molecular Weight	492.55 g/mol
Exact Mass	492.26
IUPAC Name	1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILES	CNc1nccc(N2CC[C@H](NC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)C2)n1
InChI	InChI=1S/C23H31F3N8O/c1-27-21-28-7-5-20(31-21)34-8-6-18(15-34)30-22(35)29-17-4-3-16(19(13-17)23(24,25)26)14-33-11-9-32(2)10-12-33/h3-5,7,13,18H,6,8-12,14-15H2,1-2H3,(H,27,28,31)(H2,29,30,35)/t18-/m0/s1
InChIKey	GRRIIMXGYIQXDB-SFHVURJKSA-N
XLogP	2.68
TPSA	88.66 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.55
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of GRRIIMXGYIQXDB-SFHVURJKSA-N?

The IUPAC name of GRRIIMXGYIQXDB-SFHVURJKSA-N (CID 118002788) is 1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for GRRIIMXGYIQXDB-SFHVURJKSA-N?

The canonical SMILES for GRRIIMXGYIQXDB-SFHVURJKSA-N is CNc1nccc(N2CC[C@H](NC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)C2)n1.

What is the InChIKey of GRRIIMXGYIQXDB-SFHVURJKSA-N?

The InChIKey is GRRIIMXGYIQXDB-SFHVURJKSA-N. The full InChI is InChI=1S/C23H31F3N8O/c1-27-21-28-7-5-20(31-21)34-8-6-18(15-34)30-22(35)29-17-4-3-16(19(13-17)23(24,25)26)14-33-11-9-32(2)10-12-33/h3-5,7,13,18H,6,8-12,14-15H2,1-2H3,(H,27,28,31)(H2,29,30,35)/t18-/m0/s1.

What are the key properties of GRRIIMXGYIQXDB-SFHVURJKSA-N?

GRRIIMXGYIQXDB-SFHVURJKSA-N has a molecular weight of 492.55 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for GRRIIMXGYIQXDB-SFHVURJKSA-N is sourced from PubChem (CID 118002788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 118002788 — identifiers, structure, computed properties (public domain)

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