4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide

C21H21N9O2 — CID 171626655

IUPAC4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide
SMILESCNC(=O)c1cnc(Nc2ccccn2)nc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C21H21N9O2/c1-22-20(31)14-11-24-21(27-16-9-4-5-10-23-16)28-19(14)26-15-8-6-7-13(17(15)32-3)18-25-12-30(2)29-18/h4-12H,1-3H3,(H,22,31)(H2,23,24,26,27,28)
InChIKeyUOFCDXIEZGNRAC-UHFFFAOYSA-N
MW431.46 g/mol
LogP2.52
Rot. Bonds7

About 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide

4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide (PubChem CID 171626655) has the molecular formula C21H21N9O2 and a molecular weight of 431.46 g/mol. Its IUPAC name is 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide
PubChem CID171626655
Molecular FormulaC21H21N9O2
Molecular Weight431.46 g/mol
Exact Mass431.18
IUPAC Name4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide
SMILESCNC(=O)c1cnc(Nc2ccccn2)nc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C21H21N9O2/c1-22-20(31)14-11-24-21(27-16-9-4-5-10-23-16)28-19(14)26-15-8-6-7-13(17(15)32-3)18-25-12-30(2)29-18/h4-12H,1-3H3,(H,22,31)(H2,23,24,26,27,28)
InChIKeyUOFCDXIEZGNRAC-UHFFFAOYSA-N
XLogP2.52
TPSA131.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide?
The IUPAC name of 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide (CID 171626655) is 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide is CNC(=O)c1cnc(Nc2ccccn2)nc1Nc1cccc(-c2ncn(C)n2)c1OC.
What is the InChIKey of 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide?
The InChIKey is UOFCDXIEZGNRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N9O2/c1-22-20(31)14-11-24-21(27-16-9-4-5-10-23-16)28-19(14)26-15-8-6-7-13(17(15)32-3)18-25-12-30(2)29-18/h4-12H,1-3H3,(H,22,31)(H2,23,24,26,27,28).
What are the key properties of 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide?
4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide has a molecular weight of 431.46 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 171626655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).