1-[(3R)-3-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]ethanone

C16H22ClN7O2 — CID 71610687

IUPAC1-[(3R)-3-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](CNc2nc(Nc3cnn(CCO)c3)ncc2Cl)C1
InChIInChI=1S/C16H22ClN7O2/c1-11(26)23-3-2-12(9-23)6-18-15-14(17)8-19-16(22-15)21-13-7-20-24(10-13)4-5-25/h7-8,10,12,25H,2-6,9H2,1H3,(H2,18,19,21,22)/t12-/m1/s1
InChIKeyOEURTTGUJDNBDQ-GFCCVEGCSA-N
MW379.85 g/mol
LogP1.34
Rot. Bonds7

About 1-[(3R)-3-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]ethanone

1-[(3R)-3-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]ethanone (PubChem CID 71610687) has the molecular formula C16H22ClN7O2 and a molecular weight of 379.85 g/mol. Its IUPAC name is 1-[(3R)-3-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]ethanone
PubChem CID71610687
Molecular FormulaC16H22ClN7O2
Molecular Weight379.85 g/mol
Exact Mass379.15
IUPAC Name1-[(3R)-3-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](CNc2nc(Nc3cnn(CCO)c3)ncc2Cl)C1
InChIInChI=1S/C16H22ClN7O2/c1-11(26)23-3-2-12(9-23)6-18-15-14(17)8-19-16(22-15)21-13-7-20-24(10-13)4-5-25/h7-8,10,12,25H,2-6,9H2,1H3,(H2,18,19,21,22)/t12-/m1/s1
InChIKeyOEURTTGUJDNBDQ-GFCCVEGCSA-N
XLogP1.34
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[(3R)-3-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(3R)-3-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]ethanone (CID 71610687) is 1-[(3R)-3-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R)-3-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(3R)-3-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]ethanone is CC(=O)N1CC[C@H](CNc2nc(Nc3cnn(CCO)c3)ncc2Cl)C1.
What is the InChIKey of 1-[(3R)-3-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is OEURTTGUJDNBDQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H22ClN7O2/c1-11(26)23-3-2-12(9-23)6-18-15-14(17)8-19-16(22-15)21-13-7-20-24(10-13)4-5-25/h7-8,10,12,25H,2-6,9H2,1H3,(H2,18,19,21,22)/t12-/m1/s1.
What are the key properties of 1-[(3R)-3-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]ethanone?
1-[(3R)-3-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 379.85 g/mol, XLogP of 1.34, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 71610687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).