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

C26H33FN8O2 — CID 156511745

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

IUPAC2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
SMILESCn1cc(-c2ccc(CN(c3ncnc(NC[C@@H]4CCN(CC(N)=O)C[C@H]4O)c3F)C3CC3)cc2)cn1
InChIInChI=1S/C26H33FN8O2/c1-33-13-20(11-32-33)18-4-2-17(3-5-18)12-35(21-6-7-21)26-24(27)25(30-16-31-26)29-10-19-8-9-34(14-22(19)36)15-23(28)37/h2-5,11,13,16,19,21-22,36H,6-10,12,14-15H2,1H3,(H2,28,37)(H,29,30,31)/t19-,22+/m0/s1
InChIKeyIDFJEHBJYWEELI-SIKLNZKXSA-N
MW508.60 g/mol
LogP1.77
Rot. Bonds10

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

2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (PubChem CID 156511745) has the molecular formula C26H33FN8O2 and a molecular weight of 508.60 g/mol. Its IUPAC name is 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[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-[cyclopropyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
PubChem CID156511745
Molecular FormulaC26H33FN8O2
Molecular Weight508.60 g/mol
Exact Mass508.27
IUPAC Name2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
SMILESCn1cc(-c2ccc(CN(c3ncnc(NC[C@@H]4CCN(CC(N)=O)C[C@H]4O)c3F)C3CC3)cc2)cn1
InChIInChI=1S/C26H33FN8O2/c1-33-13-20(11-32-33)18-4-2-17(3-5-18)12-35(21-6-7-21)26-24(27)25(30-16-31-26)29-10-19-8-9-34(14-22(19)36)15-23(28)37/h2-5,11,13,16,19,21-22,36H,6-10,12,14-15H2,1H3,(H2,28,37)(H,29,30,31)/t19-,22+/m0/s1
InChIKeyIDFJEHBJYWEELI-SIKLNZKXSA-N
XLogP1.77
TPSA125.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[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-[cyclopropyl-[[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-[cyclopropyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (CID 156511745) is 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[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-[cyclopropyl-[[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-[cyclopropyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is Cn1cc(-c2ccc(CN(c3ncnc(NC[C@@H]4CCN(CC(N)=O)C[C@H]4O)c3F)C3CC3)cc2)cn1.
What is the InChIKey of 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The InChIKey is IDFJEHBJYWEELI-SIKLNZKXSA-N. The full InChI is InChI=1S/C26H33FN8O2/c1-33-13-20(11-32-33)18-4-2-17(3-5-18)12-35(21-6-7-21)26-24(27)25(30-16-31-26)29-10-19-8-9-34(14-22(19)36)15-23(28)37/h2-5,11,13,16,19,21-22,36H,6-10,12,14-15H2,1H3,(H2,28,37)(H,29,30,31)/t19-,22+/m0/s1.
What are the key properties of 2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide has a molecular weight of 508.60 g/mol, XLogP of 1.77, 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-[cyclopropyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is sourced from PubChem (CID 156511745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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