2-[4-[[5-chloro-4-[[(1R)-3-hydroxy-1-phenylpropyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide

C19H22ClN7O2 — CID 71241068

IUPAC2-[4-[[5-chloro-4-[[(1R)-3-hydroxy-1-phenylpropyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1cc(Nc2ncc(Cl)c(N[C@H](CCO)c3ccccc3)n2)cn1
InChIInChI=1S/C19H22ClN7O2/c1-21-17(29)12-27-11-14(9-23-27)24-19-22-10-15(20)18(26-19)25-16(7-8-28)13-5-3-2-4-6-13/h2-6,9-11,16,28H,7-8,12H2,1H3,(H,21,29)(H2,22,24,25,26)/t16-/m1/s1
InChIKeyYGILEGKGACRRRC-MRXNPFEDSA-N
MW415.89 g/mol
LogP2.35
Rot. Bonds9

About 2-[4-[[5-chloro-4-[[(1R)-3-hydroxy-1-phenylpropyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide

2-[4-[[5-chloro-4-[[(1R)-3-hydroxy-1-phenylpropyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide (PubChem CID 71241068) has the molecular formula C19H22ClN7O2 and a molecular weight of 415.89 g/mol. Its IUPAC name is 2-[4-[[5-chloro-4-[[(1R)-3-hydroxy-1-phenylpropyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[[5-chloro-4-[[(1R)-3-hydroxy-1-phenylpropyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide
PubChem CID71241068
Molecular FormulaC19H22ClN7O2
Molecular Weight415.89 g/mol
Exact Mass415.15
IUPAC Name2-[4-[[5-chloro-4-[[(1R)-3-hydroxy-1-phenylpropyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1cc(Nc2ncc(Cl)c(N[C@H](CCO)c3ccccc3)n2)cn1
InChIInChI=1S/C19H22ClN7O2/c1-21-17(29)12-27-11-14(9-23-27)24-19-22-10-15(20)18(26-19)25-16(7-8-28)13-5-3-2-4-6-13/h2-6,9-11,16,28H,7-8,12H2,1H3,(H,21,29)(H2,22,24,25,26)/t16-/m1/s1
InChIKeyYGILEGKGACRRRC-MRXNPFEDSA-N
XLogP2.35
TPSA116.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.89
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-chloro-4-[[(1R)-3-hydroxy-1-phenylpropyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide?
The IUPAC name of 2-[4-[[5-chloro-4-[[(1R)-3-hydroxy-1-phenylpropyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide (CID 71241068) is 2-[4-[[5-chloro-4-[[(1R)-3-hydroxy-1-phenylpropyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[[5-chloro-4-[[(1R)-3-hydroxy-1-phenylpropyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-[[5-chloro-4-[[(1R)-3-hydroxy-1-phenylpropyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide is CNC(=O)Cn1cc(Nc2ncc(Cl)c(N[C@H](CCO)c3ccccc3)n2)cn1.
What is the InChIKey of 2-[4-[[5-chloro-4-[[(1R)-3-hydroxy-1-phenylpropyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide?
The InChIKey is YGILEGKGACRRRC-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H22ClN7O2/c1-21-17(29)12-27-11-14(9-23-27)24-19-22-10-15(20)18(26-19)25-16(7-8-28)13-5-3-2-4-6-13/h2-6,9-11,16,28H,7-8,12H2,1H3,(H,21,29)(H2,22,24,25,26)/t16-/m1/s1.
What are the key properties of 2-[4-[[5-chloro-4-[[(1R)-3-hydroxy-1-phenylpropyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide?
2-[4-[[5-chloro-4-[[(1R)-3-hydroxy-1-phenylpropyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide has a molecular weight of 415.89 g/mol, XLogP of 2.35, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-chloro-4-[[(1R)-3-hydroxy-1-phenylpropyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide is sourced from PubChem (CID 71241068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).