N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-methyl-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide

C29H29FN6O3 — CID 139446195

IUPACN-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-methyl-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3cccnc3C)cc2N2C[C@@H](N)C[C@H]2CO)n1
InChIInChI=1S/C29H29FN6O3/c1-17-21(5-4-11-32-17)18-8-9-23(25(13-18)36-15-19(31)14-20(36)16-37)35-29(38)24-10-12-33-28(34-24)27-22(30)6-3-7-26(27)39-2/h3-13,19-20,37H,14-16,31H2,1-2H3,(H,35,38)/t19-,20-/m0/s1
InChIKeyBLLJUCXNHUVEHL-PMACEKPBSA-N
MW528.59 g/mol
LogP3.81
Rot. Bonds7

About N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-methyl-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide

N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-methyl-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (PubChem CID 139446195) has the molecular formula C29H29FN6O3 and a molecular weight of 528.59 g/mol. Its IUPAC name is N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-methyl-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-methyl-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
PubChem CID139446195
Molecular FormulaC29H29FN6O3
Molecular Weight528.59 g/mol
Exact Mass528.23
IUPAC NameN-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-methyl-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3cccnc3C)cc2N2C[C@@H](N)C[C@H]2CO)n1
InChIInChI=1S/C29H29FN6O3/c1-17-21(5-4-11-32-17)18-8-9-23(25(13-18)36-15-19(31)14-20(36)16-37)35-29(38)24-10-12-33-28(34-24)27-22(30)6-3-7-26(27)39-2/h3-13,19-20,37H,14-16,31H2,1-2H3,(H,35,38)/t19-,20-/m0/s1
InChIKeyBLLJUCXNHUVEHL-PMACEKPBSA-N
XLogP3.81
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.59
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-{2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-5-fluorophenyl}-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
CID 139446226
4-Methyl-3-({3-[2-(Methylamino)pyrimidin-4-Yl]pyridin-2-Yl}oxy)-N-[2-Morpholin-4-Yl-5-(Trifluoromethyl)phenyl]benzamide
CID 16040290
US10752635, Example 35
CID 139413881
US10752635, Example 3, Peak 1
CID 139413895
US10800761, Example 42
CID 139445896
US10800761, Example 24
CID 139446181
US10800761, Example 23
CID 139446235
US10800761, Example 46
CID 139446258
US10800761, Example 47
CID 139446275
US10800761, Example 1
CID 150693064
US8653087, III-390
CID 68036168
US10889571, Example 43
CID 146458757

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-methyl-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The IUPAC name of N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-methyl-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (CID 139446195) is N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-methyl-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-methyl-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-methyl-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3cccnc3C)cc2N2C[C@@H](N)C[C@H]2CO)n1.
What is the InChIKey of N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-methyl-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The InChIKey is BLLJUCXNHUVEHL-PMACEKPBSA-N. The full InChI is InChI=1S/C29H29FN6O3/c1-17-21(5-4-11-32-17)18-8-9-23(25(13-18)36-15-19(31)14-20(36)16-37)35-29(38)24-10-12-33-28(34-24)27-22(30)6-3-7-26(27)39-2/h3-13,19-20,37H,14-16,31H2,1-2H3,(H,35,38)/t19-,20-/m0/s1.
What are the key properties of N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-methyl-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-methyl-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide has a molecular weight of 528.59 g/mol, XLogP of 3.81, 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-(2-methyl-3-pyridinyl)phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 139446195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).