N-(cyclopropylmethyl)-6-(3,3-difluoropyrrolidin-1-yl)-2-[methyl(2-phenylethyl)amino]pyrimidine-4-carboxamide

C22H27F2N5O — CID 149063545

IUPACN-(cyclopropylmethyl)-6-(3,3-difluoropyrrolidin-1-yl)-2-[methyl(2-phenylethyl)amino]pyrimidine-4-carboxamide
SMILESCN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCC(F)(F)C2)n1
InChIInChI=1S/C22H27F2N5O/c1-28(11-9-16-5-3-2-4-6-16)21-26-18(20(30)25-14-17-7-8-17)13-19(27-21)29-12-10-22(23,24)15-29/h2-6,13,17H,7-12,14-15H2,1H3,(H,25,30)
InChIKeyQMHUJIIEWHXQPO-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.14
Rot. Bonds8

About N-(cyclopropylmethyl)-6-(3,3-difluoropyrrolidin-1-yl)-2-[methyl(2-phenylethyl)amino]pyrimidine-4-carboxamide

N-(cyclopropylmethyl)-6-(3,3-difluoropyrrolidin-1-yl)-2-[methyl(2-phenylethyl)amino]pyrimidine-4-carboxamide (PubChem CID 149063545) has the molecular formula C22H27F2N5O and a molecular weight of 415.49 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-6-(3,3-difluoropyrrolidin-1-yl)-2-[methyl(2-phenylethyl)amino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-6-(3,3-difluoropyrrolidin-1-yl)-2-[methyl(2-phenylethyl)amino]pyrimidine-4-carboxamide
PubChem CID149063545
Molecular FormulaC22H27F2N5O
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC NameN-(cyclopropylmethyl)-6-(3,3-difluoropyrrolidin-1-yl)-2-[methyl(2-phenylethyl)amino]pyrimidine-4-carboxamide
SMILESCN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCC(F)(F)C2)n1
InChIInChI=1S/C22H27F2N5O/c1-28(11-9-16-5-3-2-4-6-16)21-26-18(20(30)25-14-17-7-8-17)13-19(27-21)29-12-10-22(23,24)15-29/h2-6,13,17H,7-12,14-15H2,1H3,(H,25,30)
InChIKeyQMHUJIIEWHXQPO-UHFFFAOYSA-N
XLogP3.14
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Pyrimidine-4,6-dicarboxylic acid bis-(4-fluoro-3-methyl-benzylamide)
CID 5289110
8M7Ewm4fye
CID 72188645
N-(cyclopropylmethyl)-6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3S)-3-phenylpiperidin-1-yl]pyrimidine-4-carboxamide
CID 145998143
2-[Benzyl-[3-(2-methanimidoyl-6-propylpyrimidin-4-yl)-5-(trifluoromethyl)benzoyl]amino]ethyl-dimethylazanium
CID 72200268
5-phenyl-N-propyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1924550
N-((cis)-4-(4-(dimethylamino)-6-methylpyrimidin-2-ylamino)cyclohexyl)-3,4-difluorobenzamide
CID 23027679
N-((cis)-4-(4-(dimethylamino)-5,6-dimethylpyrimidin-2-ylamino)cyclohexyl)-3,4-difluorobenzamide
CID 23027806
N-((cis)-4-(4-(dimethylamino)-6-methylpyrimidin-2-ylamino)cyclohexyl)-4-fluorobenzamide
CID 23027830
4-(benzhydrylamino)-2-piperazin-1-yl-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 25117612
2-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 25121856
N-(4-carbamoylphenyl)-6-(cyclohexyl(cyclopropylmethyl)amino)pyrimidine-4-carboxamide
CID 25182778
N-(4-(aminomethyl)phenyl)-6-(cyclohexyl(cyclopropylmethyl)amino)pyrimidine-4-carboxamide
CID 25182902

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-6-(3,3-difluoropyrrolidin-1-yl)-2-[methyl(2-phenylethyl)amino]pyrimidine-4-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-6-(3,3-difluoropyrrolidin-1-yl)-2-[methyl(2-phenylethyl)amino]pyrimidine-4-carboxamide (CID 149063545) is N-(cyclopropylmethyl)-6-(3,3-difluoropyrrolidin-1-yl)-2-[methyl(2-phenylethyl)amino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-6-(3,3-difluoropyrrolidin-1-yl)-2-[methyl(2-phenylethyl)amino]pyrimidine-4-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-6-(3,3-difluoropyrrolidin-1-yl)-2-[methyl(2-phenylethyl)amino]pyrimidine-4-carboxamide is CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCC(F)(F)C2)n1.
What is the InChIKey of N-(cyclopropylmethyl)-6-(3,3-difluoropyrrolidin-1-yl)-2-[methyl(2-phenylethyl)amino]pyrimidine-4-carboxamide?
The InChIKey is QMHUJIIEWHXQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N5O/c1-28(11-9-16-5-3-2-4-6-16)21-26-18(20(30)25-14-17-7-8-17)13-19(27-21)29-12-10-22(23,24)15-29/h2-6,13,17H,7-12,14-15H2,1H3,(H,25,30).
What are the key properties of N-(cyclopropylmethyl)-6-(3,3-difluoropyrrolidin-1-yl)-2-[methyl(2-phenylethyl)amino]pyrimidine-4-carboxamide?
N-(cyclopropylmethyl)-6-(3,3-difluoropyrrolidin-1-yl)-2-[methyl(2-phenylethyl)amino]pyrimidine-4-carboxamide has a molecular weight of 415.49 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-6-(3,3-difluoropyrrolidin-1-yl)-2-[methyl(2-phenylethyl)amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 149063545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).