4-[(3R)-3-(isoquinolin-6-ylmethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide

C21H24N6O — CID 167790200

IUPAC4-[(3R)-3-(isoquinolin-6-ylmethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide
SMILESCc1nc(C(N)=O)nc(N2CC[C@@H](NCc3ccc4cnccc4c3)C2)c1C
InChIInChI=1S/C21H24N6O/c1-13-14(2)25-20(19(22)28)26-21(13)27-8-6-18(12-27)24-10-15-3-4-17-11-23-7-5-16(17)9-15/h3-5,7,9,11,18,24H,6,8,10,12H2,1-2H3,(H2,22,28)/t18-/m1/s1
InChIKeyNJLLNAWMYFSPLX-GOSISDBHSA-N
MW376.46 g/mol
LogP2.11
Rot. Bonds5

About 4-[(3R)-3-(isoquinolin-6-ylmethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide

4-[(3R)-3-(isoquinolin-6-ylmethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide (PubChem CID 167790200) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is 4-[(3R)-3-(isoquinolin-6-ylmethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-[(3R)-3-(isoquinolin-6-ylmethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide
PubChem CID167790200
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Name4-[(3R)-3-(isoquinolin-6-ylmethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide
SMILESCc1nc(C(N)=O)nc(N2CC[C@@H](NCc3ccc4cnccc4c3)C2)c1C
InChIInChI=1S/C21H24N6O/c1-13-14(2)25-20(19(22)28)26-21(13)27-8-6-18(12-27)24-10-15-3-4-17-11-23-7-5-16(17)9-15/h3-5,7,9,11,18,24H,6,8,10,12H2,1-2H3,(H2,22,28)/t18-/m1/s1
InChIKeyNJLLNAWMYFSPLX-GOSISDBHSA-N
XLogP2.11
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(3R)-3-(isoquinolin-6-ylmethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Zipalertinib
CID 117918742
1-[2-Amino-6-(2,6-dimethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea
CID 5328117
2-N-[3-(diethylamino)propyl]-6-(2,6-dimethylphenyl)pyrido[2,3-d]pyrimidine-2,7-diamine
CID 5328118
3-Tert-butyl-1-(2-{[3-(diethylamino)propyl]amino}-6-(2,6-dimethylphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea
CID 5328119
1-[2-Amino-6-(2,3,5,6-tetramethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea
CID 5328125
N-[4-(benzylamino)pyrido[4,3-d]pyrimidin-7-yl]acetamide
CID 5328248
1-[2-Amino-6-(2,3-dimethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea
CID 5329120
1-[2-Amino-6-(2,4,6-trimethylphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea
CID 5329122
2-acetamido-N-[1-({4-[2-(methylsulfanyl)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]phenyl}methyl)piperidin-4-yl]acetamide
CID 11534762
1-Ethyl-3-[8-methyl-5-(2-methylpyridin-4-yl)isoquinolin-3-yl]urea
CID 67448852
(3~{R})-6-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3~{H}-quinoxalin-2-one
CID 155289199
2-[[6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
CID 146310366

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(isoquinolin-6-ylmethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide?
The IUPAC name of 4-[(3R)-3-(isoquinolin-6-ylmethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide (CID 167790200) is 4-[(3R)-3-(isoquinolin-6-ylmethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide.
What is the SMILES notation for 4-[(3R)-3-(isoquinolin-6-ylmethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide?
The canonical SMILES for 4-[(3R)-3-(isoquinolin-6-ylmethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide is Cc1nc(C(N)=O)nc(N2CC[C@@H](NCc3ccc4cnccc4c3)C2)c1C.
What is the InChIKey of 4-[(3R)-3-(isoquinolin-6-ylmethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide?
The InChIKey is NJLLNAWMYFSPLX-GOSISDBHSA-N. The full InChI is InChI=1S/C21H24N6O/c1-13-14(2)25-20(19(22)28)26-21(13)27-8-6-18(12-27)24-10-15-3-4-17-11-23-7-5-16(17)9-15/h3-5,7,9,11,18,24H,6,8,10,12H2,1-2H3,(H2,22,28)/t18-/m1/s1.
What are the key properties of 4-[(3R)-3-(isoquinolin-6-ylmethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide?
4-[(3R)-3-(isoquinolin-6-ylmethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide has a molecular weight of 376.46 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(isoquinolin-6-ylmethylamino)pyrrolidin-1-yl]-5,6-dimethylpyrimidine-2-carboxamide is sourced from PubChem (CID 167790200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).