1-(4-fluorophenyl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]cyclopropane-1-carboxamide

C21H22FN5O — CID 122308655

IUPAC1-(4-fluorophenyl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]cyclopropane-1-carboxamide
SMILESCc1nc(NCCNC(=O)C2(c3ccc(F)cc3)CC2)cc(-n2cccc2)n1
InChIInChI=1S/C21H22FN5O/c1-15-25-18(14-19(26-15)27-12-2-3-13-27)23-10-11-24-20(28)21(8-9-21)16-4-6-17(22)7-5-16/h2-7,12-14H,8-11H2,1H3,(H,24,28)(H,23,25,26)
InChIKeyLIGLYDUMLUWPPN-UHFFFAOYSA-N
MW379.44 g/mol
LogP2.97
Rot. Bonds7

About 1-(4-fluorophenyl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]cyclopropane-1-carboxamide

1-(4-fluorophenyl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]cyclopropane-1-carboxamide (PubChem CID 122308655) has the molecular formula C21H22FN5O and a molecular weight of 379.44 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]cyclopropane-1-carboxamide
PubChem CID122308655
Molecular FormulaC21H22FN5O
Molecular Weight379.44 g/mol
Exact Mass379.18
IUPAC Name1-(4-fluorophenyl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]cyclopropane-1-carboxamide
SMILESCc1nc(NCCNC(=O)C2(c3ccc(F)cc3)CC2)cc(-n2cccc2)n1
InChIInChI=1S/C21H22FN5O/c1-15-25-18(14-19(26-15)27-12-2-3-13-27)23-10-11-24-20(28)21(8-9-21)16-4-6-17(22)7-5-16/h2-7,12-14H,8-11H2,1H3,(H,24,28)(H,23,25,26)
InChIKeyLIGLYDUMLUWPPN-UHFFFAOYSA-N
XLogP2.97
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-difluorophenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 122308543
N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-phenyloxane-4-carboxamide
CID 122293827
1-(4-chlorophenyl)-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]cyclopentane-1-carboxamide
CID 122294119
N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]cyclobutanecarboxamide
CID 122308607
(2R)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]-5-oxopyrrolidine-2-carboxamide
CID 97040806
N-[2-[[5-(dimethylamino)pyridazin-3-yl]amino]ethyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 122320851
1-(2-ethylphenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 122308482
N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]-3-(trifluoromethyl)benzamide
CID 71800001
1-(2-methoxyphenyl)-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]cyclopropane-1-carboxamide
CID 122291065
3-cyano-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122308613
2-methyl-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 122308603
1-(3-fluorophenyl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide
CID 122308729

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]cyclopropane-1-carboxamide (CID 122308655) is 1-(4-fluorophenyl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]cyclopropane-1-carboxamide is Cc1nc(NCCNC(=O)C2(c3ccc(F)cc3)CC2)cc(-n2cccc2)n1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]cyclopropane-1-carboxamide?
The InChIKey is LIGLYDUMLUWPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O/c1-15-25-18(14-19(26-15)27-12-2-3-13-27)23-10-11-24-20(28)21(8-9-21)16-4-6-17(22)7-5-16/h2-7,12-14H,8-11H2,1H3,(H,24,28)(H,23,25,26).
What are the key properties of 1-(4-fluorophenyl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]cyclopropane-1-carboxamide?
1-(4-fluorophenyl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]cyclopropane-1-carboxamide has a molecular weight of 379.44 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 122308655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).