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

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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).