2-[1-(3,5-dimethyl-1,5-dihydropyrazol-2-yl)propan-2-ylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxamide

C23H30N10O2 — CID 174271029

IUPAC2-[1-(3,5-dimethyl-1,5-dihydropyrazol-2-yl)propan-2-ylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxamide
SMILESCOc1c(Nc2nc(NC(C)CN3NC(C)C=C3C)ncc2C(N)=O)cccc1-c1ncn(C)n1
InChIInChI=1S/C23H30N10O2/c1-13-9-15(3)33(30-13)11-14(2)27-23-25-10-17(20(24)34)22(29-23)28-18-8-6-7-16(19(18)35-5)21-26-12-32(4)31-21/h6-10,12-14,30H,11H2,1-5H3,(H2,24,34)(H2,25,27,28,29)
InChIKeyUPYNMJNDDDJZRK-UHFFFAOYSA-N
MW478.56 g/mol
LogP2.04
Rot. Bonds9

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

2-[1-(3,5-dimethyl-1,5-dihydropyrazol-2-yl)propan-2-ylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 174271029) has the molecular formula C23H30N10O2 and a molecular weight of 478.56 g/mol. Its IUPAC name is 2-[1-(3,5-dimethyl-1,5-dihydropyrazol-2-yl)propan-2-ylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[1-(3,5-dimethyl-1,5-dihydropyrazol-2-yl)propan-2-ylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxamide
PubChem CID174271029
Molecular FormulaC23H30N10O2
Molecular Weight478.56 g/mol
Exact Mass478.26
IUPAC Name2-[1-(3,5-dimethyl-1,5-dihydropyrazol-2-yl)propan-2-ylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxamide
SMILESCOc1c(Nc2nc(NC(C)CN3NC(C)C=C3C)ncc2C(N)=O)cccc1-c1ncn(C)n1
InChIInChI=1S/C23H30N10O2/c1-13-9-15(3)33(30-13)11-14(2)27-23-25-10-17(20(24)34)22(29-23)28-18-8-6-7-16(19(18)35-5)21-26-12-32(4)31-21/h6-10,12-14,30H,11H2,1-5H3,(H2,24,34)(H2,25,27,28,29)
InChIKeyUPYNMJNDDDJZRK-UHFFFAOYSA-N
XLogP2.04
TPSA148.14 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-dimethyl-1,5-dihydropyrazol-2-yl)propan-2-ylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[1-(3,5-dimethyl-1,5-dihydropyrazol-2-yl)propan-2-ylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxamide (CID 174271029) is 2-[1-(3,5-dimethyl-1,5-dihydropyrazol-2-yl)propan-2-ylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[1-(3,5-dimethyl-1,5-dihydropyrazol-2-yl)propan-2-ylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[1-(3,5-dimethyl-1,5-dihydropyrazol-2-yl)propan-2-ylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxamide is COc1c(Nc2nc(NC(C)CN3NC(C)C=C3C)ncc2C(N)=O)cccc1-c1ncn(C)n1.
What is the InChIKey of 2-[1-(3,5-dimethyl-1,5-dihydropyrazol-2-yl)propan-2-ylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is UPYNMJNDDDJZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N10O2/c1-13-9-15(3)33(30-13)11-14(2)27-23-25-10-17(20(24)34)22(29-23)28-18-8-6-7-16(19(18)35-5)21-26-12-32(4)31-21/h6-10,12-14,30H,11H2,1-5H3,(H2,24,34)(H2,25,27,28,29).
What are the key properties of 2-[1-(3,5-dimethyl-1,5-dihydropyrazol-2-yl)propan-2-ylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxamide?
2-[1-(3,5-dimethyl-1,5-dihydropyrazol-2-yl)propan-2-ylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 478.56 g/mol, XLogP of 2.04, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-dimethyl-1,5-dihydropyrazol-2-yl)propan-2-ylamino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 174271029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).