(2R)-2-[[6-(5-amino-3-anilino-1,2,4-triazol-1-yl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol

C21H22N8O — CID 58976588

IUPAC(2R)-2-[[6-(5-amino-3-anilino-1,2,4-triazol-1-yl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol
SMILESNc1nc(Nc2ccccc2)nn1-c1cc(N[C@@H](CO)Cc2ccccc2)ncn1
InChIInChI=1S/C21H22N8O/c22-20-27-21(26-16-9-5-2-6-10-16)28-29(20)19-12-18(23-14-24-19)25-17(13-30)11-15-7-3-1-4-8-15/h1-10,12,14,17,30H,11,13H2,(H,23,24,25)(H3,22,26,27,28)/t17-/m1/s1
InChIKeyDAJWHRVKSUDWRL-QGZVFWFLSA-N
MW402.46 g/mol
LogP2.40
Rot. Bonds8

About (2R)-2-[[6-(5-amino-3-anilino-1,2,4-triazol-1-yl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol

(2R)-2-[[6-(5-amino-3-anilino-1,2,4-triazol-1-yl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol (PubChem CID 58976588) has the molecular formula C21H22N8O and a molecular weight of 402.46 g/mol. Its IUPAC name is (2R)-2-[[6-(5-amino-3-anilino-1,2,4-triazol-1-yl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[6-(5-amino-3-anilino-1,2,4-triazol-1-yl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol
PubChem CID58976588
Molecular FormulaC21H22N8O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC Name(2R)-2-[[6-(5-amino-3-anilino-1,2,4-triazol-1-yl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol
SMILESNc1nc(Nc2ccccc2)nn1-c1cc(N[C@@H](CO)Cc2ccccc2)ncn1
InChIInChI=1S/C21H22N8O/c22-20-27-21(26-16-9-5-2-6-10-16)28-29(20)19-12-18(23-14-24-19)25-17(13-30)11-15-7-3-1-4-8-15/h1-10,12,14,17,30H,11,13H2,(H,23,24,25)(H3,22,26,27,28)/t17-/m1/s1
InChIKeyDAJWHRVKSUDWRL-QGZVFWFLSA-N
XLogP2.40
TPSA126.80 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-(5-amino-3-anilino-1,2,4-triazol-1-yl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol?
The IUPAC name of (2R)-2-[[6-(5-amino-3-anilino-1,2,4-triazol-1-yl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol (CID 58976588) is (2R)-2-[[6-(5-amino-3-anilino-1,2,4-triazol-1-yl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol.
What is the SMILES notation for (2R)-2-[[6-(5-amino-3-anilino-1,2,4-triazol-1-yl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol?
The canonical SMILES for (2R)-2-[[6-(5-amino-3-anilino-1,2,4-triazol-1-yl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol is Nc1nc(Nc2ccccc2)nn1-c1cc(N[C@@H](CO)Cc2ccccc2)ncn1.
What is the InChIKey of (2R)-2-[[6-(5-amino-3-anilino-1,2,4-triazol-1-yl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol?
The InChIKey is DAJWHRVKSUDWRL-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H22N8O/c22-20-27-21(26-16-9-5-2-6-10-16)28-29(20)19-12-18(23-14-24-19)25-17(13-30)11-15-7-3-1-4-8-15/h1-10,12,14,17,30H,11,13H2,(H,23,24,25)(H3,22,26,27,28)/t17-/m1/s1.
What are the key properties of (2R)-2-[[6-(5-amino-3-anilino-1,2,4-triazol-1-yl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol?
(2R)-2-[[6-(5-amino-3-anilino-1,2,4-triazol-1-yl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol has a molecular weight of 402.46 g/mol, XLogP of 2.40, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-(5-amino-3-anilino-1,2,4-triazol-1-yl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol is sourced from PubChem (CID 58976588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).