N-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide

C22H21F2N5O2 — CID 171344643

IUPACN-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)ccc2N2CC[C@@H](N)C2)n1
InChIInChI=1S/C22H21F2N5O2/c1-31-19-4-2-3-15(24)20(19)21-26-9-7-16(27-21)22(30)28-17-11-13(23)5-6-18(17)29-10-8-14(25)12-29/h2-7,9,11,14H,8,10,12,25H2,1H3,(H,28,30)/t14-/m1/s1
InChIKeyPZWKQEQSYRXWEJ-CQSZACIVSA-N
MW425.44 g/mol
LogP3.22
Rot. Bonds5

About N-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide

N-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (PubChem CID 171344643) has the molecular formula C22H21F2N5O2 and a molecular weight of 425.44 g/mol. Its IUPAC name is N-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
PubChem CID171344643
Molecular FormulaC22H21F2N5O2
Molecular Weight425.44 g/mol
Exact Mass425.17
IUPAC NameN-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)ccc2N2CC[C@@H](N)C2)n1
InChIInChI=1S/C22H21F2N5O2/c1-31-19-4-2-3-15(24)20(19)21-26-9-7-16(27-21)22(30)28-17-11-13(23)5-6-18(17)29-10-8-14(25)12-29/h2-7,9,11,14H,8,10,12,25H2,1H3,(H,28,30)/t14-/m1/s1
InChIKeyPZWKQEQSYRXWEJ-CQSZACIVSA-N
XLogP3.22
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-(5-fluoro-2-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 139446103
N-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-fluoro-1-methylindazol-5-yl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
CID 139413928
N-[5-fluoro-2-[(2S,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
CID 139445980
2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-fluoro-1-methylindazol-5-yl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone
CID 161426770
N-[5-cyano-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
CID 139446123
[1-[5-[[2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carbonyl]amino]-2,7-dimethylindazol-4-yl]pyrrolidin-3-yl]carbamic acid
CID 139413960
N-[2-[(2S,4S)-4-amino-2-(1-hydroxycyclopropyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
CID 139434414
N-[4-[(3S)-3-aminopyrrolidin-1-yl]-7-fluoro-2-methylindazol-5-yl]-6-(2-fluoro-6-methoxyphenyl)pyridine-2-carboxamide
CID 168988527
N-[2-[(2R)-2-(cyanomethyl)morpholin-4-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
CID 139445951
N-[2-[(2S,4S)-4-amino-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
CID 139445870
N-[2-amino-5-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide;methylcyclopentane
CID 159606998

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The IUPAC name of N-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (CID 171344643) is N-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)ccc2N2CC[C@@H](N)C2)n1.
What is the InChIKey of N-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The InChIKey is PZWKQEQSYRXWEJ-CQSZACIVSA-N. The full InChI is InChI=1S/C22H21F2N5O2/c1-31-19-4-2-3-15(24)20(19)21-26-9-7-16(27-21)22(30)28-17-11-13(23)5-6-18(17)29-10-8-14(25)12-29/h2-7,9,11,14H,8,10,12,25H2,1H3,(H,28,30)/t14-/m1/s1.
What are the key properties of N-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
N-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide has a molecular weight of 425.44 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 171344643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).