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

C26H35FN8O3 — CID 156511786

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

IUPAC2-[(3S,4S)-4-[[[6-[ethyl-[[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
SMILESCCN(Cc1ccc(-c2cnn(CCO)c2)cc1)c1ncnc(NC[C@@H]2CCN(CC(N)=O)C[C@H]2O)c1F
InChIInChI=1S/C26H35FN8O3/c1-2-34(13-18-3-5-19(6-4-18)21-12-32-35(14-21)9-10-36)26-24(27)25(30-17-31-26)29-11-20-7-8-33(15-22(20)37)16-23(28)38/h3-6,12,14,17,20,22,36-37H,2,7-11,13,15-16H2,1H3,(H2,28,38)(H,29,30,31)/t20-,22+/m0/s1
InChIKeyIYJZKSZWSBBKPV-RBBKRZOGSA-N
MW526.62 g/mol
LogP1.08
Rot. Bonds12

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

2-[(3S,4S)-4-[[[6-[ethyl-[[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (PubChem CID 156511786) has the molecular formula C26H35FN8O3 and a molecular weight of 526.62 g/mol. Its IUPAC name is 2-[(3S,4S)-4-[[[6-[ethyl-[[4-[1-(2-hydroxyethyl)pyrazol-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-(2-hydroxyethyl)pyrazol-4-yl]phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
PubChem CID156511786
Molecular FormulaC26H35FN8O3
Molecular Weight526.62 g/mol
Exact Mass526.28
IUPAC Name2-[(3S,4S)-4-[[[6-[ethyl-[[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
SMILESCCN(Cc1ccc(-c2cnn(CCO)c2)cc1)c1ncnc(NC[C@@H]2CCN(CC(N)=O)C[C@H]2O)c1F
InChIInChI=1S/C26H35FN8O3/c1-2-34(13-18-3-5-19(6-4-18)21-12-32-35(14-21)9-10-36)26-24(27)25(30-17-31-26)29-11-20-7-8-33(15-22(20)37)16-23(28)38/h3-6,12,14,17,20,22,36-37H,2,7-11,13,15-16H2,1H3,(H2,28,38)(H,29,30,31)/t20-,22+/m0/s1
InChIKeyIYJZKSZWSBBKPV-RBBKRZOGSA-N
XLogP1.08
TPSA145.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.62
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[(3S,4S)-4-[[[6-[ethyl-[[4-[1-(2-hydroxyethyl)pyrazol-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-(2-hydroxyethyl)pyrazol-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-(2-hydroxyethyl)pyrazol-4-yl]phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (CID 156511786) is 2-[(3S,4S)-4-[[[6-[ethyl-[[4-[1-(2-hydroxyethyl)pyrazol-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-(2-hydroxyethyl)pyrazol-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-(2-hydroxyethyl)pyrazol-4-yl]phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is CCN(Cc1ccc(-c2cnn(CCO)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-(2-hydroxyethyl)pyrazol-4-yl]phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The InChIKey is IYJZKSZWSBBKPV-RBBKRZOGSA-N. The full InChI is InChI=1S/C26H35FN8O3/c1-2-34(13-18-3-5-19(6-4-18)21-12-32-35(14-21)9-10-36)26-24(27)25(30-17-31-26)29-11-20-7-8-33(15-22(20)37)16-23(28)38/h3-6,12,14,17,20,22,36-37H,2,7-11,13,15-16H2,1H3,(H2,28,38)(H,29,30,31)/t20-,22+/m0/s1.
What are the key properties of 2-[(3S,4S)-4-[[[6-[ethyl-[[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
2-[(3S,4S)-4-[[[6-[ethyl-[[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide has a molecular weight of 526.62 g/mol, XLogP of 1.08, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-[[[6-[ethyl-[[4-[1-(2-hydroxyethyl)pyrazol-4-yl]phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is sourced from PubChem (CID 156511786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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