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

C21H31N7O — CID 154795035

IUPACN,N,4,5-tetramethyl-6-[(3R)-3-[(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]pyrrolidin-1-yl]pyrimidine-2-carboxamide
SMILESCc1nc(C(=O)N(C)C)nc(N2CC[C@@H](NC3CCCc4nn(C)cc43)C2)c1C
InChIInChI=1S/C21H31N7O/c1-13-14(2)22-19(21(29)26(3)4)24-20(13)28-10-9-15(11-28)23-17-7-6-8-18-16(17)12-27(5)25-18/h12,15,17,23H,6-11H2,1-5H3/t15-,17?/m1/s1
InChIKeyKOTQBQNZKZOXAV-LDCVWXEPSA-N
MW397.53 g/mol
LogP1.77
Rot. Bonds4

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

N,N,4,5-tetramethyl-6-[(3R)-3-[(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]pyrrolidin-1-yl]pyrimidine-2-carboxamide (PubChem CID 154795035) has the molecular formula C21H31N7O and a molecular weight of 397.53 g/mol. Its IUPAC name is N,N,4,5-tetramethyl-6-[(3R)-3-[(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]pyrrolidin-1-yl]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN,N,4,5-tetramethyl-6-[(3R)-3-[(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]pyrrolidin-1-yl]pyrimidine-2-carboxamide
PubChem CID154795035
Molecular FormulaC21H31N7O
Molecular Weight397.53 g/mol
Exact Mass397.26
IUPAC NameN,N,4,5-tetramethyl-6-[(3R)-3-[(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]pyrrolidin-1-yl]pyrimidine-2-carboxamide
SMILESCc1nc(C(=O)N(C)C)nc(N2CC[C@@H](NC3CCCc4nn(C)cc43)C2)c1C
InChIInChI=1S/C21H31N7O/c1-13-14(2)22-19(21(29)26(3)4)24-20(13)28-10-9-15(11-28)23-17-7-6-8-18-16(17)12-27(5)25-18/h12,15,17,23H,6-11H2,1-5H3/t15-,17?/m1/s1
InChIKeyKOTQBQNZKZOXAV-LDCVWXEPSA-N
XLogP1.77
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N,4,5-tetramethyl-6-[(3R)-3-[(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]pyrrolidin-1-yl]pyrimidine-2-carboxamide?
The IUPAC name of N,N,4,5-tetramethyl-6-[(3R)-3-[(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]pyrrolidin-1-yl]pyrimidine-2-carboxamide (CID 154795035) is N,N,4,5-tetramethyl-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,N,4,5-tetramethyl-6-[(3R)-3-[(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]pyrrolidin-1-yl]pyrimidine-2-carboxamide?
The canonical SMILES for N,N,4,5-tetramethyl-6-[(3R)-3-[(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]pyrrolidin-1-yl]pyrimidine-2-carboxamide is Cc1nc(C(=O)N(C)C)nc(N2CC[C@@H](NC3CCCc4nn(C)cc43)C2)c1C.
What is the InChIKey of N,N,4,5-tetramethyl-6-[(3R)-3-[(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]pyrrolidin-1-yl]pyrimidine-2-carboxamide?
The InChIKey is KOTQBQNZKZOXAV-LDCVWXEPSA-N. The full InChI is InChI=1S/C21H31N7O/c1-13-14(2)22-19(21(29)26(3)4)24-20(13)28-10-9-15(11-28)23-17-7-6-8-18-16(17)12-27(5)25-18/h12,15,17,23H,6-11H2,1-5H3/t15-,17?/m1/s1.
What are the key properties of N,N,4,5-tetramethyl-6-[(3R)-3-[(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]pyrrolidin-1-yl]pyrimidine-2-carboxamide?
N,N,4,5-tetramethyl-6-[(3R)-3-[(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]pyrrolidin-1-yl]pyrimidine-2-carboxamide has a molecular weight of 397.53 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,4,5-tetramethyl-6-[(3R)-3-[(2-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]pyrrolidin-1-yl]pyrimidine-2-carboxamide is sourced from PubChem (CID 154795035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).