CEPPNRMVBVGAKK-QGZVFWFLSA-N

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

C₂₇H₂₇ClF₃N₇O₃ — CID 118881460

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

IUPAC(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

SMILESCNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cnc(C(F)(F)F)nc4C3)n2)c1

InChIInChI=1S/C27H27ClF3N7O3/c1-13-23(22-14(2)37-41-15(22)3)35-24(19-7-18(5-6-20(19)28)40-12-17(39)9-32-4)36-25(13)38-10-16-8-33-26(27(29,30)31)34-21(16)11-38/h5-8,17,32,39H,9-12H2,1-4H3/t17-/m1/s1

InChIKeyCEPPNRMVBVGAKK-QGZVFWFLSA-N

MW590.01 g/mol

LogP4.67

Rot. Bonds8

About CEPPNRMVBVGAKK-QGZVFWFLSA-N

CEPPNRMVBVGAKK-QGZVFWFLSA-N (PubChem CID 118881460) has the molecular formula C₂₇H₂₇ClF₃N₇O₃ and a molecular weight of 590.01 g/mol. Its IUPAC name is (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name	CEPPNRMVBVGAKK-QGZVFWFLSA-N
PubChem CID	118881460
Molecular Formula	C₂₇H₂₇ClF₃N₇O₃
Molecular Weight	590.01 g/mol
Exact Mass	589.18
IUPAC Name	(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILES	CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cnc(C(F)(F)F)nc4C3)n2)c1
InChI	InChI=1S/C27H27ClF3N7O3/c1-13-23(22-14(2)37-41-15(22)3)35-24(19-7-18(5-6-20(19)28)40-12-17(39)9-32-4)36-25(13)38-10-16-8-33-26(27(29,30)31)34-21(16)11-38/h5-8,17,32,39H,9-12H2,1-4H3/t17-/m1/s1
InChIKey	CEPPNRMVBVGAKK-QGZVFWFLSA-N
XLogP	4.67
TPSA	122.32 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	8
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.01
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of CEPPNRMVBVGAKK-QGZVFWFLSA-N?

The IUPAC name of CEPPNRMVBVGAKK-QGZVFWFLSA-N (CID 118881460) is (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[2-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

What is the SMILES notation for CEPPNRMVBVGAKK-QGZVFWFLSA-N?

The canonical SMILES for CEPPNRMVBVGAKK-QGZVFWFLSA-N is CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cnc(C(F)(F)F)nc4C3)n2)c1.

What is the InChIKey of CEPPNRMVBVGAKK-QGZVFWFLSA-N?

The InChIKey is CEPPNRMVBVGAKK-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H27ClF3N7O3/c1-13-23(22-14(2)37-41-15(22)3)35-24(19-7-18(5-6-20(19)28)40-12-17(39)9-32-4)36-25(13)38-10-16-8-33-26(27(29,30)31)34-21(16)11-38/h5-8,17,32,39H,9-12H2,1-4H3/t17-/m1/s1.

What are the key properties of CEPPNRMVBVGAKK-QGZVFWFLSA-N?

CEPPNRMVBVGAKK-QGZVFWFLSA-N has a molecular weight of 590.01 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CEPPNRMVBVGAKK-QGZVFWFLSA-N is sourced from PubChem (CID 118881460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 118881460 — identifiers, structure, computed properties (public domain)

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