[3-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-2,5-dihydropyrrol-1-yl]-(4-fluorophenyl)methanone

C21H22ClFN4O — CID 172590416

IUPAC[3-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-2,5-dihydropyrrol-1-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CC=C(c2nc(NC3CCCCC3)ncc2Cl)C1
InChIInChI=1S/C21H22ClFN4O/c22-18-12-24-21(25-17-4-2-1-3-5-17)26-19(18)15-10-11-27(13-15)20(28)14-6-8-16(23)9-7-14/h6-10,12,17H,1-5,11,13H2,(H,24,25,26)
InChIKeyHEVMAOSEIOCPTJ-UHFFFAOYSA-N
MW400.89 g/mol
LogP4.55
Rot. Bonds4

About [3-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-2,5-dihydropyrrol-1-yl]-(4-fluorophenyl)methanone

[3-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-2,5-dihydropyrrol-1-yl]-(4-fluorophenyl)methanone (PubChem CID 172590416) has the molecular formula C21H22ClFN4O and a molecular weight of 400.89 g/mol. Its IUPAC name is [3-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-2,5-dihydropyrrol-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[3-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-2,5-dihydropyrrol-1-yl]-(4-fluorophenyl)methanone
PubChem CID172590416
Molecular FormulaC21H22ClFN4O
Molecular Weight400.89 g/mol
Exact Mass400.15
IUPAC Name[3-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-2,5-dihydropyrrol-1-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CC=C(c2nc(NC3CCCCC3)ncc2Cl)C1
InChIInChI=1S/C21H22ClFN4O/c22-18-12-24-21(25-17-4-2-1-3-5-17)26-19(18)15-10-11-27(13-15)20(28)14-6-8-16(23)9-7-14/h6-10,12,17H,1-5,11,13H2,(H,24,25,26)
InChIKeyHEVMAOSEIOCPTJ-UHFFFAOYSA-N
XLogP4.55
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[[5-chloro-4-[1-(4-fluorobenzoyl)pyrrolidin-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
CID 172590071
cis-(1S,3R)-3-[[5-chloro-4-(4-fluorophenyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 172590648
(4-aminophenyl)-[4-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl]methanone
CID 118024502
(4-aminophenyl)-[4-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
CID 122542085
[4-[[5-chloro-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-phenylmethanone
CID 118025291
2-bromo-N-[4-[[5-chloro-4-[3-(4-fluorophenyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide
CID 172591552
[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone
CID 139379861
1-[4-[2-(cycloheptylamino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254645
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-(4-fluorophenyl)propan-2-yl]acetamide
CID 129077735
N-[4-[4-[[5-chloro-4-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 154046658
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(4-fluorophenyl)-2-hydroxyethyl]acetamide
CID 137478722
[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 36505256

Frequently Asked Questions

What is the IUPAC name of [3-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-2,5-dihydropyrrol-1-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [3-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-2,5-dihydropyrrol-1-yl]-(4-fluorophenyl)methanone (CID 172590416) is [3-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-2,5-dihydropyrrol-1-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [3-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-2,5-dihydropyrrol-1-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [3-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-2,5-dihydropyrrol-1-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)N1CC=C(c2nc(NC3CCCCC3)ncc2Cl)C1.
What is the InChIKey of [3-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-2,5-dihydropyrrol-1-yl]-(4-fluorophenyl)methanone?
The InChIKey is HEVMAOSEIOCPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O/c22-18-12-24-21(25-17-4-2-1-3-5-17)26-19(18)15-10-11-27(13-15)20(28)14-6-8-16(23)9-7-14/h6-10,12,17H,1-5,11,13H2,(H,24,25,26).
What are the key properties of [3-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-2,5-dihydropyrrol-1-yl]-(4-fluorophenyl)methanone?
[3-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-2,5-dihydropyrrol-1-yl]-(4-fluorophenyl)methanone has a molecular weight of 400.89 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-2,5-dihydropyrrol-1-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 172590416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).