N-[2-amino-5-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide;methylcyclopentane

C29H35F2N5O3 — CID 159606998

IUPACN-[2-amino-5-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide;methylcyclopentane
SMILESCC1CCCC1.COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c(CN3CCOCC3)cc2N)n1
InChIInChI=1S/C23H23F2N5O3.C6H12/c1-32-20-4-2-3-15(24)21(20)22-27-6-5-18(28-22)23(31)29-19-12-16(25)14(11-17(19)26)13-30-7-9-33-10-8-30;1-6-4-2-3-5-6/h2-6,11-12H,7-10,13,26H2,1H3,(H,29,31);6H,2-5H2,1H3
InChIKeyMMEZNTJVKVWALE-UHFFFAOYSA-N
MW539.63 g/mol
LogP5.29
Rot. Bonds6

About N-[2-amino-5-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide;methylcyclopentane

N-[2-amino-5-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide;methylcyclopentane (PubChem CID 159606998) has the molecular formula C29H35F2N5O3 and a molecular weight of 539.63 g/mol. Its IUPAC name is N-[2-amino-5-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide;methylcyclopentane.

Molecular Properties

Compound NameN-[2-amino-5-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide;methylcyclopentane
PubChem CID159606998
Molecular FormulaC29H35F2N5O3
Molecular Weight539.63 g/mol
Exact Mass539.27
IUPAC NameN-[2-amino-5-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide;methylcyclopentane
SMILESCC1CCCC1.COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c(CN3CCOCC3)cc2N)n1
InChIInChI=1S/C23H23F2N5O3.C6H12/c1-32-20-4-2-3-15(24)21(20)22-27-6-5-18(28-22)23(31)29-19-12-16(25)14(11-17(19)26)13-30-7-9-33-10-8-30;1-6-4-2-3-5-6/h2-6,11-12H,7-10,13,26H2,1H3,(H,29,31);6H,2-5H2,1H3
InChIKeyMMEZNTJVKVWALE-UHFFFAOYSA-N
XLogP5.29
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.63
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluoro-6-methoxyphenyl)-N-(7-fluoro-1-methyl-4-morpholin-4-ylindazol-5-yl)pyrimidine-4-carboxamide
CID 139413889
2-(2-fluoro-6-methoxyphenyl)-N-(5-fluoro-2-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 139446103
N-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
CID 171344643
N-[5-fluoro-2-[(2S,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
CID 139445980
N-[2-[(3S)-3-[(S)-amino(hydroxy)methyl]pyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
CID 163404621
2-(2-fluoro-6-methoxyphenyl)-N-[1-methyl-4-[methyl(oxan-4-yl)amino]indazol-5-yl]pyrimidine-4-carboxamide
CID 139415196
N-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
CID 139413928
N-[2-[(2R)-2-(cyanomethyl)morpholin-4-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
CID 139445951
[1-[5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-2,7-dimethylindazol-4-yl]pyrrolidin-3-yl]carbamic acid
CID 139413960
2-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-5-fluoro-4-morpholin-4-ylphenyl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone
CID 159596238
2-(2-fluoro-6-methoxyphenyl)-N-[7-fluoro-1-methyl-4-(2-methylphenyl)indazol-5-yl]pyrimidine-4-carboxamide
CID 139413852
2-(2-fluoro-6-methoxyphenyl)-N-(7-fluoro-1-methyl-4-pyridin-3-ylindazol-5-yl)pyrimidine-4-carboxamide
CID 139413981

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-5-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide;methylcyclopentane?
The IUPAC name of N-[2-amino-5-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide;methylcyclopentane (CID 159606998) is N-[2-amino-5-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide;methylcyclopentane.
What is the SMILES notation for N-[2-amino-5-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide;methylcyclopentane?
The canonical SMILES for N-[2-amino-5-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide;methylcyclopentane is CC1CCCC1.COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c(CN3CCOCC3)cc2N)n1.
What is the InChIKey of N-[2-amino-5-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide;methylcyclopentane?
The InChIKey is MMEZNTJVKVWALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O3.C6H12/c1-32-20-4-2-3-15(24)21(20)22-27-6-5-18(28-22)23(31)29-19-12-16(25)14(11-17(19)26)13-30-7-9-33-10-8-30;1-6-4-2-3-5-6/h2-6,11-12H,7-10,13,26H2,1H3,(H,29,31);6H,2-5H2,1H3.
What are the key properties of N-[2-amino-5-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide;methylcyclopentane?
N-[2-amino-5-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide;methylcyclopentane has a molecular weight of 539.63 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-5-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide;methylcyclopentane is sourced from PubChem (CID 159606998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).