4-(5-amino-3-anilino-1,2,4-triazol-1-yl)-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidine-2-carbonitrile

C19H21N9O — CID 58976905

IUPAC4-(5-amino-3-anilino-1,2,4-triazol-1-yl)-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidine-2-carbonitrile
SMILESN#Cc1nc(N2CCCC(CO)C2)cc(-n2nc(Nc3ccccc3)nc2N)n1
InChIInChI=1S/C19H21N9O/c20-10-15-23-16(27-8-4-5-13(11-27)12-29)9-17(24-15)28-18(21)25-19(26-28)22-14-6-2-1-3-7-14/h1-3,6-7,9,13,29H,4-5,8,11-12H2,(H3,21,22,25,26)
InChIKeyMGVGICLSEHBFDD-UHFFFAOYSA-N
MW391.44 g/mol
LogP1.46
Rot. Bonds5

About 4-(5-amino-3-anilino-1,2,4-triazol-1-yl)-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidine-2-carbonitrile

4-(5-amino-3-anilino-1,2,4-triazol-1-yl)-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidine-2-carbonitrile (PubChem CID 58976905) has the molecular formula C19H21N9O and a molecular weight of 391.44 g/mol. Its IUPAC name is 4-(5-amino-3-anilino-1,2,4-triazol-1-yl)-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-(5-amino-3-anilino-1,2,4-triazol-1-yl)-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidine-2-carbonitrile
PubChem CID58976905
Molecular FormulaC19H21N9O
Molecular Weight391.44 g/mol
Exact Mass391.19
IUPAC Name4-(5-amino-3-anilino-1,2,4-triazol-1-yl)-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidine-2-carbonitrile
SMILESN#Cc1nc(N2CCCC(CO)C2)cc(-n2nc(Nc3ccccc3)nc2N)n1
InChIInChI=1S/C19H21N9O/c20-10-15-23-16(27-8-4-5-13(11-27)12-29)9-17(24-15)28-18(21)25-19(26-28)22-14-6-2-1-3-7-14/h1-3,6-7,9,13,29H,4-5,8,11-12H2,(H3,21,22,25,26)
InChIKeyMGVGICLSEHBFDD-UHFFFAOYSA-N
XLogP1.46
TPSA141.80 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-3-anilino-1,2,4-triazol-1-yl)-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidine-2-carbonitrile?
The IUPAC name of 4-(5-amino-3-anilino-1,2,4-triazol-1-yl)-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidine-2-carbonitrile (CID 58976905) is 4-(5-amino-3-anilino-1,2,4-triazol-1-yl)-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-(5-amino-3-anilino-1,2,4-triazol-1-yl)-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-(5-amino-3-anilino-1,2,4-triazol-1-yl)-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidine-2-carbonitrile is N#Cc1nc(N2CCCC(CO)C2)cc(-n2nc(Nc3ccccc3)nc2N)n1.
What is the InChIKey of 4-(5-amino-3-anilino-1,2,4-triazol-1-yl)-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidine-2-carbonitrile?
The InChIKey is MGVGICLSEHBFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N9O/c20-10-15-23-16(27-8-4-5-13(11-27)12-29)9-17(24-15)28-18(21)25-19(26-28)22-14-6-2-1-3-7-14/h1-3,6-7,9,13,29H,4-5,8,11-12H2,(H3,21,22,25,26).
What are the key properties of 4-(5-amino-3-anilino-1,2,4-triazol-1-yl)-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidine-2-carbonitrile?
4-(5-amino-3-anilino-1,2,4-triazol-1-yl)-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidine-2-carbonitrile has a molecular weight of 391.44 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-3-anilino-1,2,4-triazol-1-yl)-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 58976905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).