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2-[(3S,4S)-4-[[[6-[ethyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide

C25H33FN8O2 — CID 156511674

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[(3S,4S)-4-[[[6-[ethyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
SMILESCCN(Cc1ccc(-c2cnn(C)c2)cc1)c1ncnc(NC[C@@H]2CCN(CC(N)=O)C[C@H]2O)c1F
InChIInChI=1S/C25H33FN8O2/c1-3-34(12-17-4-6-18(7-5-17)20-11-31-32(2)13-20)25-23(26)24(29-16-30-25)28-10-19-8-9-33(14-21(19)35)15-22(27)36/h4-7,11,13,16,19,21,35H,3,8-10,12,14-15H2,1-2H3,(H2,27,36)(H,28,29,30)/t19-,21+/m0/s1
InChIKeyGQDBCCQOQVTIGZ-PZJWPPBQSA-N
MW496.59 g/mol
LogP1.62
Rot. Bonds10

About 2-[(3S,4S)-4-[[[6-[ethyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide

2-[(3S,4S)-4-[[[6-[ethyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (PubChem CID 156511674) has the molecular formula C25H33FN8O2 and a molecular weight of 496.59 g/mol. Its IUPAC name is 2-[(3S,4S)-4-[[[6-[ethyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[(3S,4S)-4-[[[6-[ethyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
PubChem CID156511674
Molecular FormulaC25H33FN8O2
Molecular Weight496.59 g/mol
Exact Mass496.27
IUPAC Name2-[(3S,4S)-4-[[[6-[ethyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
SMILESCCN(Cc1ccc(-c2cnn(C)c2)cc1)c1ncnc(NC[C@@H]2CCN(CC(N)=O)C[C@H]2O)c1F
InChIInChI=1S/C25H33FN8O2/c1-3-34(12-17-4-6-18(7-5-17)20-11-31-32(2)13-20)25-23(26)24(29-16-30-25)28-10-19-8-9-33(14-21(19)35)15-22(27)36/h4-7,11,13,16,19,21,35H,3,8-10,12,14-15H2,1-2H3,(H2,27,36)(H,28,29,30)/t19-,21+/m0/s1
InChIKeyGQDBCCQOQVTIGZ-PZJWPPBQSA-N
XLogP1.62
TPSA125.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[(3S,4S)-4-[[[6-[ethyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-[[[6-[ethyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The IUPAC name of 2-[(3S,4S)-4-[[[6-[ethyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (CID 156511674) is 2-[(3S,4S)-4-[[[6-[ethyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.
What is the SMILES notation for 2-[(3S,4S)-4-[[[6-[ethyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The canonical SMILES for 2-[(3S,4S)-4-[[[6-[ethyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is CCN(Cc1ccc(-c2cnn(C)c2)cc1)c1ncnc(NC[C@@H]2CCN(CC(N)=O)C[C@H]2O)c1F.
What is the InChIKey of 2-[(3S,4S)-4-[[[6-[ethyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The InChIKey is GQDBCCQOQVTIGZ-PZJWPPBQSA-N. The full InChI is InChI=1S/C25H33FN8O2/c1-3-34(12-17-4-6-18(7-5-17)20-11-31-32(2)13-20)25-23(26)24(29-16-30-25)28-10-19-8-9-33(14-21(19)35)15-22(27)36/h4-7,11,13,16,19,21,35H,3,8-10,12,14-15H2,1-2H3,(H2,27,36)(H,28,29,30)/t19-,21+/m0/s1.
What are the key properties of 2-[(3S,4S)-4-[[[6-[ethyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
2-[(3S,4S)-4-[[[6-[ethyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide has a molecular weight of 496.59 g/mol, XLogP of 1.62, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-[[[6-[ethyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is sourced from PubChem (CID 156511674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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