KHBUKOVUBUJCGM-UHFFFAOYSA-N

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

C₂₆H₂₈ClFN₆O₂ — CID 50942314

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

IUPAC2-[[5-chloro-2-[(1-ethyl-5,5-dimethyl-2-oxo-3,4-dihydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide

SMILESCCN1C(=O)CCC(C)(C)c2ccc(Nc3ncc(Cl)c(Nc4c(F)cccc4C(=O)NC)n3)cc21

InChIInChI=1S/C26H28ClFN6O2/c1-5-34-20-13-15(9-10-17(20)26(2,3)12-11-21(34)35)31-25-30-14-18(27)23(33-25)32-22-16(24(36)29-4)7-6-8-19(22)28/h6-10,13-14H,5,11-12H2,1-4H3,(H,29,36)(H2,30,31,32,33)

InChIKeyKHBUKOVUBUJCGM-UHFFFAOYSA-N

MW511.00 g/mol

LogP5.54

Rot. Bonds6

About KHBUKOVUBUJCGM-UHFFFAOYSA-N

KHBUKOVUBUJCGM-UHFFFAOYSA-N (PubChem CID 50942314) has the molecular formula C₂₆H₂₈ClFN₆O₂ and a molecular weight of 511.00 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(1-ethyl-5,5-dimethyl-2-oxo-3,4-dihydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name	KHBUKOVUBUJCGM-UHFFFAOYSA-N
PubChem CID	50942314
Molecular Formula	C₂₆H₂₈ClFN₆O₂
Molecular Weight	511.00 g/mol
Exact Mass	510.19
IUPAC Name	2-[[5-chloro-2-[(1-ethyl-5,5-dimethyl-2-oxo-3,4-dihydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide
SMILES	CCN1C(=O)CCC(C)(C)c2ccc(Nc3ncc(Cl)c(Nc4c(F)cccc4C(=O)NC)n3)cc21
InChI	InChI=1S/C26H28ClFN6O2/c1-5-34-20-13-15(9-10-17(20)26(2,3)12-11-21(34)35)31-25-30-14-18(27)23(33-25)32-22-16(24(36)29-4)7-6-8-19(22)28/h6-10,13-14H,5,11-12H2,1-4H3,(H,29,36)(H2,30,31,32,33)
InChIKey	KHBUKOVUBUJCGM-UHFFFAOYSA-N
XLogP	5.54
TPSA	99.25 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.00
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of KHBUKOVUBUJCGM-UHFFFAOYSA-N?

The IUPAC name of KHBUKOVUBUJCGM-UHFFFAOYSA-N (CID 50942314) is 2-[[5-chloro-2-[(1-ethyl-5,5-dimethyl-2-oxo-3,4-dihydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide.

What is the SMILES notation for KHBUKOVUBUJCGM-UHFFFAOYSA-N?

The canonical SMILES for KHBUKOVUBUJCGM-UHFFFAOYSA-N is CCN1C(=O)CCC(C)(C)c2ccc(Nc3ncc(Cl)c(Nc4c(F)cccc4C(=O)NC)n3)cc21.

What is the InChIKey of KHBUKOVUBUJCGM-UHFFFAOYSA-N?

The InChIKey is KHBUKOVUBUJCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN6O2/c1-5-34-20-13-15(9-10-17(20)26(2,3)12-11-21(34)35)31-25-30-14-18(27)23(33-25)32-22-16(24(36)29-4)7-6-8-19(22)28/h6-10,13-14H,5,11-12H2,1-4H3,(H,29,36)(H2,30,31,32,33).

What are the key properties of KHBUKOVUBUJCGM-UHFFFAOYSA-N?

KHBUKOVUBUJCGM-UHFFFAOYSA-N has a molecular weight of 511.00 g/mol, XLogP of 5.54, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for KHBUKOVUBUJCGM-UHFFFAOYSA-N is sourced from PubChem (CID 50942314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 50942314 — identifiers, structure, computed properties (public domain)

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