N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-cyclopropyl-6-fluorophenyl)pyrimidine-4-carboxamide

C31H28FN7O2 — CID 139445936

IUPACN-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-cyclopropyl-6-fluorophenyl)pyrimidine-4-carboxamide
SMILESN#Cc1ccncc1-c1ccc(NC(=O)c2ccnc(-c3c(F)cccc3C3CC3)n2)c(N2C[C@@H](N)C[C@H]2CO)c1
InChIInChI=1S/C31H28FN7O2/c32-25-3-1-2-23(18-4-5-18)29(25)30-36-11-9-27(37-30)31(41)38-26-7-6-19(24-15-35-10-8-20(24)14-33)12-28(26)39-16-21(34)13-22(39)17-40/h1-3,6-12,15,18,21-22,40H,4-5,13,16-17,34H2,(H,38,41)/t21-,22-/m0/s1
InChIKeyKZPWAZPBJQZJGY-VXKWHMMOSA-N
MW549.61 g/mol
LogP4.24
Rot. Bonds7

About N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-cyclopropyl-6-fluorophenyl)pyrimidine-4-carboxamide

N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-cyclopropyl-6-fluorophenyl)pyrimidine-4-carboxamide (PubChem CID 139445936) has the molecular formula C31H28FN7O2 and a molecular weight of 549.61 g/mol. Its IUPAC name is N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-cyclopropyl-6-fluorophenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-cyclopropyl-6-fluorophenyl)pyrimidine-4-carboxamide
PubChem CID139445936
Molecular FormulaC31H28FN7O2
Molecular Weight549.61 g/mol
Exact Mass549.23
IUPAC NameN-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-cyclopropyl-6-fluorophenyl)pyrimidine-4-carboxamide
SMILESN#Cc1ccncc1-c1ccc(NC(=O)c2ccnc(-c3c(F)cccc3C3CC3)n2)c(N2C[C@@H](N)C[C@H]2CO)c1
InChIInChI=1S/C31H28FN7O2/c32-25-3-1-2-23(18-4-5-18)29(25)30-36-11-9-27(37-30)31(41)38-26-7-6-19(24-15-35-10-8-20(24)14-33)12-28(26)39-16-21(34)13-22(39)17-40/h1-3,6-12,15,18,21-22,40H,4-5,13,16-17,34H2,(H,38,41)/t21-,22-/m0/s1
InChIKeyKZPWAZPBJQZJGY-VXKWHMMOSA-N
XLogP4.24
TPSA141.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.61
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-cyclopropyl-6-fluorophenyl)pyrimidine-4-carboxamide with MolForge

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Related Compounds

N-[2-[4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(3,6-difluoro-2-methoxyphenyl)pyrimidine-4-carboxamide
CID 139445923
N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(3-cyano-2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
CID 155922402
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-[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
[(3S,5S)-1-[2-[(6-chloropyridine-2-carbonyl)amino]-5-(4-cyano-3-pyridinyl)phenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid
CID 155172856
5-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
CID 163404622
N-[2-[(2R)-2-(cyanomethyl)morpholin-4-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
CID 139445951
2-[3-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]phenyl]-3-fluorobenzonitrile
CID 157438774
3-[4-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]-3-[(2S)-2-(hydroxymethyl)azetidin-1-yl]phenyl]pyridine-4-carbonitrile
CID 160739408
N-[4-(4-cyano-3-pyridinyl)-2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]piperazin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
CID 155281358
N-[4-(4-cyano-3-pyridinyl)-2-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propanoyl]piperazin-1-yl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
CID 167319758
N-[2-[(3S)-3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-1-(2,6-difluorophenyl)-6-oxopyridazine-3-carboxamide
CID 168988539

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-cyclopropyl-6-fluorophenyl)pyrimidine-4-carboxamide?
The IUPAC name of N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-cyclopropyl-6-fluorophenyl)pyrimidine-4-carboxamide (CID 139445936) is N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-cyclopropyl-6-fluorophenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-cyclopropyl-6-fluorophenyl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-cyclopropyl-6-fluorophenyl)pyrimidine-4-carboxamide is N#Cc1ccncc1-c1ccc(NC(=O)c2ccnc(-c3c(F)cccc3C3CC3)n2)c(N2C[C@@H](N)C[C@H]2CO)c1.
What is the InChIKey of N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-cyclopropyl-6-fluorophenyl)pyrimidine-4-carboxamide?
The InChIKey is KZPWAZPBJQZJGY-VXKWHMMOSA-N. The full InChI is InChI=1S/C31H28FN7O2/c32-25-3-1-2-23(18-4-5-18)29(25)30-36-11-9-27(37-30)31(41)38-26-7-6-19(24-15-35-10-8-20(24)14-33)12-28(26)39-16-21(34)13-22(39)17-40/h1-3,6-12,15,18,21-22,40H,4-5,13,16-17,34H2,(H,38,41)/t21-,22-/m0/s1.
What are the key properties of N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-cyclopropyl-6-fluorophenyl)pyrimidine-4-carboxamide?
N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-cyclopropyl-6-fluorophenyl)pyrimidine-4-carboxamide has a molecular weight of 549.61 g/mol, XLogP of 4.24, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-cyano-3-pyridinyl)phenyl]-2-(2-cyclopropyl-6-fluorophenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 139445936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).