6-(4-chlorophenyl)-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-2-pyridin-3-ylpyrimidin-4-amine

C21H22ClN5O — CID 156866009

IUPAC6-(4-chlorophenyl)-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-2-pyridin-3-ylpyrimidin-4-amine
SMILESCO[C@H]1CN(C)C[C@@H]1Nc1cc(-c2ccc(Cl)cc2)nc(-c2cccnc2)n1
InChIInChI=1S/C21H22ClN5O/c1-27-12-18(19(13-27)28-2)24-20-10-17(14-5-7-16(22)8-6-14)25-21(26-20)15-4-3-9-23-11-15/h3-11,18-19H,12-13H2,1-2H3,(H,24,25,26)/t18-,19-/m0/s1
InChIKeyFWWLOYDPBRMQRB-OALUTQOASA-N
MW395.89 g/mol
LogP3.60
Rot. Bonds5

About 6-(4-chlorophenyl)-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-2-pyridin-3-ylpyrimidin-4-amine

6-(4-chlorophenyl)-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-2-pyridin-3-ylpyrimidin-4-amine (PubChem CID 156866009) has the molecular formula C21H22ClN5O and a molecular weight of 395.89 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-2-pyridin-3-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-chlorophenyl)-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-2-pyridin-3-ylpyrimidin-4-amine
PubChem CID156866009
Molecular FormulaC21H22ClN5O
Molecular Weight395.89 g/mol
Exact Mass395.15
IUPAC Name6-(4-chlorophenyl)-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-2-pyridin-3-ylpyrimidin-4-amine
SMILESCO[C@H]1CN(C)C[C@@H]1Nc1cc(-c2ccc(Cl)cc2)nc(-c2cccnc2)n1
InChIInChI=1S/C21H22ClN5O/c1-27-12-18(19(13-27)28-2)24-20-10-17(14-5-7-16(22)8-6-14)25-21(26-20)15-4-3-9-23-11-15/h3-11,18-19H,12-13H2,1-2H3,(H,24,25,26)/t18-,19-/m0/s1
InChIKeyFWWLOYDPBRMQRB-OALUTQOASA-N
XLogP3.60
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

cis-(1R,2S)-2-[[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]amino]cyclopentan-1-ol
CID 156865946
6-(4-chlorophenyl)-N-[1-(1-methylpiperidin-4-yl)ethyl]-2-pyridin-3-ylpyrimidin-4-amine
CID 156865932
6-(4-chlorophenyl)-N-[(3R,4R)-3-fluoropiperidin-4-yl]-2-pyridin-3-ylpyrimidin-4-amine
CID 156866075
(2R)-2-[[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]amino]butan-1-ol
CID 156866263
4-(4-chlorophenyl)-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-pyridin-3-ylpyrimidine
CID 156865958
1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]-N-methylpiperidin-3-amine
CID 175342252
methyl (2S)-1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]pyrrolidine-2-carboxylate
CID 156866200
N-[(3R,4S)-3-methoxyoxan-4-yl]-6-methyl-2-pyridin-3-ylpyrimidin-4-amine
CID 131916302
N-(4-methoxyphenyl)-6-phenyl-2-pyridin-3-ylpyrimidin-4-amine
CID 3378255
1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]azepan-3-ol
CID 156865963
4-(4-chlorophenyl)-6-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-pyridin-3-ylpyrimidine
CID 175342188
4-(4-chlorophenyl)-6-piperazin-1-yl-2-pyridin-3-ylpyrimidine;hydrochloride
CID 156865983

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-2-pyridin-3-ylpyrimidin-4-amine?
The IUPAC name of 6-(4-chlorophenyl)-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-2-pyridin-3-ylpyrimidin-4-amine (CID 156866009) is 6-(4-chlorophenyl)-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-2-pyridin-3-ylpyrimidin-4-amine.
What is the SMILES notation for 6-(4-chlorophenyl)-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-2-pyridin-3-ylpyrimidin-4-amine?
The canonical SMILES for 6-(4-chlorophenyl)-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-2-pyridin-3-ylpyrimidin-4-amine is CO[C@H]1CN(C)C[C@@H]1Nc1cc(-c2ccc(Cl)cc2)nc(-c2cccnc2)n1.
What is the InChIKey of 6-(4-chlorophenyl)-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-2-pyridin-3-ylpyrimidin-4-amine?
The InChIKey is FWWLOYDPBRMQRB-OALUTQOASA-N. The full InChI is InChI=1S/C21H22ClN5O/c1-27-12-18(19(13-27)28-2)24-20-10-17(14-5-7-16(22)8-6-14)25-21(26-20)15-4-3-9-23-11-15/h3-11,18-19H,12-13H2,1-2H3,(H,24,25,26)/t18-,19-/m0/s1.
What are the key properties of 6-(4-chlorophenyl)-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-2-pyridin-3-ylpyrimidin-4-amine?
6-(4-chlorophenyl)-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-2-pyridin-3-ylpyrimidin-4-amine has a molecular weight of 395.89 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-N-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-2-pyridin-3-ylpyrimidin-4-amine is sourced from PubChem (CID 156866009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).