N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-6-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide

C28H31FN8O3 — CID 139446174

IUPACN-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-6-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3c(C)nn(C)c3C)nc2N2C[C@@H](N)C[C@H]2CO)n1
InChIInChI=1S/C28H31FN8O3/c1-15-24(16(2)36(3)35-15)20-8-9-21(27(33-20)37-13-17(30)12-18(37)14-38)34-28(39)22-10-11-31-26(32-22)25-19(29)6-5-7-23(25)40-4/h5-11,17-18,38H,12-14,30H2,1-4H3,(H,34,39)/t17-,18-/m0/s1
InChIKeyNSYCWQABINWBNU-ROUUACIJSA-N
MW546.61 g/mol
LogP2.85
Rot. Bonds7

About N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-6-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide

N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-6-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (PubChem CID 139446174) has the molecular formula C28H31FN8O3 and a molecular weight of 546.61 g/mol. Its IUPAC name is N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-6-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-6-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
PubChem CID139446174
Molecular FormulaC28H31FN8O3
Molecular Weight546.61 g/mol
Exact Mass546.25
IUPAC NameN-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-6-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3c(C)nn(C)c3C)nc2N2C[C@@H](N)C[C@H]2CO)n1
InChIInChI=1S/C28H31FN8O3/c1-15-24(16(2)36(3)35-15)20-8-9-21(27(33-20)37-13-17(30)12-18(37)14-38)34-28(39)22-10-11-31-26(32-22)25-19(29)6-5-7-23(25)40-4/h5-11,17-18,38H,12-14,30H2,1-4H3,(H,34,39)/t17-,18-/m0/s1
InChIKeyNSYCWQABINWBNU-ROUUACIJSA-N
XLogP2.85
TPSA144.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.61
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-6-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-6-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The IUPAC name of N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-6-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (CID 139446174) is N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-6-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-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]-6-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-6-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3c(C)nn(C)c3C)nc2N2C[C@@H](N)C[C@H]2CO)n1.
What is the InChIKey of N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-6-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The InChIKey is NSYCWQABINWBNU-ROUUACIJSA-N. The full InChI is InChI=1S/C28H31FN8O3/c1-15-24(16(2)36(3)35-15)20-8-9-21(27(33-20)37-13-17(30)12-18(37)14-38)34-28(39)22-10-11-31-26(32-22)25-19(29)6-5-7-23(25)40-4/h5-11,17-18,38H,12-14,30H2,1-4H3,(H,34,39)/t17-,18-/m0/s1.
What are the key properties of N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-6-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-6-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide has a molecular weight of 546.61 g/mol, XLogP of 2.85, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-6-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 139446174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).