3-[[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol

C16H17ClN6O — CID 141357974

IUPAC3-[[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol
SMILESOCCC(Nc1nc(Nc2cn[nH]c2)ncc1Cl)c1ccccc1
InChIInChI=1S/C16H17ClN6O/c17-13-10-18-16(21-12-8-19-20-9-12)23-15(13)22-14(6-7-24)11-4-2-1-3-5-11/h1-5,8-10,14,24H,6-7H2,(H,19,20)(H2,18,21,22,23)
InChIKeyRYTRZIJWNAZQQE-UHFFFAOYSA-N
MW344.81 g/mol
LogP3.13
Rot. Bonds7

About 3-[[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol

3-[[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol (PubChem CID 141357974) has the molecular formula C16H17ClN6O and a molecular weight of 344.81 g/mol. Its IUPAC name is 3-[[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol.

Molecular Properties

Compound Name3-[[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol
PubChem CID141357974
Molecular FormulaC16H17ClN6O
Molecular Weight344.81 g/mol
Exact Mass344.12
IUPAC Name3-[[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol
SMILESOCCC(Nc1nc(Nc2cn[nH]c2)ncc1Cl)c1ccccc1
InChIInChI=1S/C16H17ClN6O/c17-13-10-18-16(21-12-8-19-20-9-12)23-15(13)22-14(6-7-24)11-4-2-1-3-5-11/h1-5,8-10,14,24H,6-7H2,(H,19,20)(H2,18,21,22,23)
InChIKeyRYTRZIJWNAZQQE-UHFFFAOYSA-N
XLogP3.13
TPSA98.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.81
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol with MolForge

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Related Compounds

2-[4-[[5-chloro-4-[[(1R)-3-hydroxy-1-phenylpropyl]amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylacetamide
CID 71241068
(2S)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-phenylethanol
CID 71239843
5-chloro-4-N-[(3-methoxyphenyl)methyl]-2-N-(1H-pyrazol-4-yl)pyrimidine-2,4-diamine
CID 141388735
(2R)-2-[(5-chloro-2-methylpyrimidin-4-yl)amino]-2-phenylethanol
CID 135104502
2-[4-[[5-chloro-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide
CID 71240980
2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-pyridin-3-ylethanol
CID 78044737
5-chloro-2-N-(1H-pyrazol-4-yl)-4-N-[(2,4,6-trifluorophenyl)methyl]pyrimidine-2,4-diamine
CID 90023730
3-[[2-(3-ethyl-4-propylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol
CID 167116172
3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]butan-1-ol
CID 83180608
4-[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoic acid
CID 151311084
2-chloro-4-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]-N-methylbenzamide
CID 167517704
5-chloro-4-N-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 71458913

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol?
The IUPAC name of 3-[[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol (CID 141357974) is 3-[[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol.
What is the SMILES notation for 3-[[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol?
The canonical SMILES for 3-[[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol is OCCC(Nc1nc(Nc2cn[nH]c2)ncc1Cl)c1ccccc1.
What is the InChIKey of 3-[[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol?
The InChIKey is RYTRZIJWNAZQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6O/c17-13-10-18-16(21-12-8-19-20-9-12)23-15(13)22-14(6-7-24)11-4-2-1-3-5-11/h1-5,8-10,14,24H,6-7H2,(H,19,20)(H2,18,21,22,23).
What are the key properties of 3-[[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol?
3-[[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol has a molecular weight of 344.81 g/mol, XLogP of 3.13, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol is sourced from PubChem (CID 141357974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).