1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]piperidine-3-carboxamide

C30H33FN8O3 — CID 172626286

IUPAC1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]piperidine-3-carboxamide
SMILESCOc1cccc(F)c1-c1nccc(Nc2cc(N3CCCC(C(N)=O)C3)c(-c3cnn(C4CCOCC4)c3)cn2)n1
InChIInChI=1S/C30H33FN8O3/c1-41-25-6-2-5-23(31)28(25)30-33-10-7-26(37-30)36-27-14-24(38-11-3-4-19(17-38)29(32)40)22(16-34-27)20-15-35-39(18-20)21-8-12-42-13-9-21/h2,5-7,10,14-16,18-19,21H,3-4,8-9,11-13,17H2,1H3,(H2,32,40)(H,33,34,36,37)
InChIKeyGSWYAEZMGDSGRB-UHFFFAOYSA-N
MW572.65 g/mol
LogP4.35
Rot. Bonds8

About 1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]piperidine-3-carboxamide

1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]piperidine-3-carboxamide (PubChem CID 172626286) has the molecular formula C30H33FN8O3 and a molecular weight of 572.65 g/mol. Its IUPAC name is 1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]piperidine-3-carboxamide
PubChem CID172626286
Molecular FormulaC30H33FN8O3
Molecular Weight572.65 g/mol
Exact Mass572.27
IUPAC Name1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]piperidine-3-carboxamide
SMILESCOc1cccc(F)c1-c1nccc(Nc2cc(N3CCCC(C(N)=O)C3)c(-c3cnn(C4CCOCC4)c3)cn2)n1
InChIInChI=1S/C30H33FN8O3/c1-41-25-6-2-5-23(31)28(25)30-33-10-7-26(37-30)36-27-14-24(38-11-3-4-19(17-38)29(32)40)22(16-34-27)20-15-35-39(18-20)21-8-12-42-13-9-21/h2,5-7,10,14-16,18-19,21H,3-4,8-9,11-13,17H2,1H3,(H2,32,40)(H,33,34,36,37)
InChIKeyGSWYAEZMGDSGRB-UHFFFAOYSA-N
XLogP4.35
TPSA133.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.65
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]piperidine-3-carboxamide?
The IUPAC name of 1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]piperidine-3-carboxamide (CID 172626286) is 1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]piperidine-3-carboxamide is COc1cccc(F)c1-c1nccc(Nc2cc(N3CCCC(C(N)=O)C3)c(-c3cnn(C4CCOCC4)c3)cn2)n1.
What is the InChIKey of 1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]piperidine-3-carboxamide?
The InChIKey is GSWYAEZMGDSGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN8O3/c1-41-25-6-2-5-23(31)28(25)30-33-10-7-26(37-30)36-27-14-24(38-11-3-4-19(17-38)29(32)40)22(16-34-27)20-15-35-39(18-20)21-8-12-42-13-9-21/h2,5-7,10,14-16,18-19,21H,3-4,8-9,11-13,17H2,1H3,(H2,32,40)(H,33,34,36,37).
What are the key properties of 1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]piperidine-3-carboxamide?
1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]piperidine-3-carboxamide has a molecular weight of 572.65 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-pyridinyl]piperidine-3-carboxamide is sourced from PubChem (CID 172626286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).