N,4,5-trimethyl-6-[(3R)-3-[(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]pyrrolidin-1-yl]pyrimidine-2-carboxamide

C20H29N7O — CID 146153782

IUPACN,4,5-trimethyl-6-[(3R)-3-[(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]pyrrolidin-1-yl]pyrimidine-2-carboxamide
SMILESCNC(=O)c1nc(C)c(C)c(N2CC[C@@H](NC3CCCc4nn(C)cc43)C2)n1
InChIInChI=1S/C20H29N7O/c1-12-13(2)22-18(20(28)21-3)24-19(12)27-9-8-14(10-27)23-16-6-5-7-17-15(16)11-26(4)25-17/h11,14,16,23H,5-10H2,1-4H3,(H,21,28)/t14-,16?/m1/s1
InChIKeyLJIDLNOOAKNYIT-IURRXHLWSA-N
MW383.50 g/mol
LogP1.43
Rot. Bonds4

About N,4,5-trimethyl-6-[(3R)-3-[(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]pyrrolidin-1-yl]pyrimidine-2-carboxamide

N,4,5-trimethyl-6-[(3R)-3-[(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]pyrrolidin-1-yl]pyrimidine-2-carboxamide (PubChem CID 146153782) has the molecular formula C20H29N7O and a molecular weight of 383.50 g/mol. Its IUPAC name is N,4,5-trimethyl-6-[(3R)-3-[(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]pyrrolidin-1-yl]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN,4,5-trimethyl-6-[(3R)-3-[(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]pyrrolidin-1-yl]pyrimidine-2-carboxamide
PubChem CID146153782
Molecular FormulaC20H29N7O
Molecular Weight383.50 g/mol
Exact Mass383.24
IUPAC NameN,4,5-trimethyl-6-[(3R)-3-[(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]pyrrolidin-1-yl]pyrimidine-2-carboxamide
SMILESCNC(=O)c1nc(C)c(C)c(N2CC[C@@H](NC3CCCc4nn(C)cc43)C2)n1
InChIInChI=1S/C20H29N7O/c1-12-13(2)22-18(20(28)21-3)24-19(12)27-9-8-14(10-27)23-16-6-5-7-17-15(16)11-26(4)25-17/h11,14,16,23H,5-10H2,1-4H3,(H,21,28)/t14-,16?/m1/s1
InChIKeyLJIDLNOOAKNYIT-IURRXHLWSA-N
XLogP1.43
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,4,5-trimethyl-6-[(3R)-3-[(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]pyrrolidin-1-yl]pyrimidine-2-carboxamide?
The IUPAC name of N,4,5-trimethyl-6-[(3R)-3-[(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]pyrrolidin-1-yl]pyrimidine-2-carboxamide (CID 146153782) is N,4,5-trimethyl-6-[(3R)-3-[(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]pyrrolidin-1-yl]pyrimidine-2-carboxamide.
What is the SMILES notation for N,4,5-trimethyl-6-[(3R)-3-[(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]pyrrolidin-1-yl]pyrimidine-2-carboxamide?
The canonical SMILES for N,4,5-trimethyl-6-[(3R)-3-[(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]pyrrolidin-1-yl]pyrimidine-2-carboxamide is CNC(=O)c1nc(C)c(C)c(N2CC[C@@H](NC3CCCc4nn(C)cc43)C2)n1.
What is the InChIKey of N,4,5-trimethyl-6-[(3R)-3-[(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]pyrrolidin-1-yl]pyrimidine-2-carboxamide?
The InChIKey is LJIDLNOOAKNYIT-IURRXHLWSA-N. The full InChI is InChI=1S/C20H29N7O/c1-12-13(2)22-18(20(28)21-3)24-19(12)27-9-8-14(10-27)23-16-6-5-7-17-15(16)11-26(4)25-17/h11,14,16,23H,5-10H2,1-4H3,(H,21,28)/t14-,16?/m1/s1.
What are the key properties of N,4,5-trimethyl-6-[(3R)-3-[(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]pyrrolidin-1-yl]pyrimidine-2-carboxamide?
N,4,5-trimethyl-6-[(3R)-3-[(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]pyrrolidin-1-yl]pyrimidine-2-carboxamide has a molecular weight of 383.50 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,4,5-trimethyl-6-[(3R)-3-[(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]pyrrolidin-1-yl]pyrimidine-2-carboxamide is sourced from PubChem (CID 146153782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).