5-(3-methoxyphenyl)-N,N-dimethyl-4-[(2R)-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]pyrrolidin-2-yl]pyrimidin-2-amine

C26H33N7O — CID 124951654

IUPAC5-(3-methoxyphenyl)-N,N-dimethyl-4-[(2R)-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]pyrrolidin-2-yl]pyrimidin-2-amine
SMILESCOc1cccc(-c2cnc(N(C)C)nc2[C@H]2CCCN2Cc2ccnc(N3CCCC3)n2)c1
InChIInChI=1S/C26H33N7O/c1-31(2)25-28-17-22(19-8-6-9-21(16-19)34-3)24(30-25)23-10-7-15-33(23)18-20-11-12-27-26(29-20)32-13-4-5-14-32/h6,8-9,11-12,16-17,23H,4-5,7,10,13-15,18H2,1-3H3/t23-/m1/s1
InChIKeyDJFCVJDSLFBXMI-HSZRJFAPSA-N
MW459.60 g/mol
LogP3.95
Rot. Bonds7

About 5-(3-methoxyphenyl)-N,N-dimethyl-4-[(2R)-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]pyrrolidin-2-yl]pyrimidin-2-amine

5-(3-methoxyphenyl)-N,N-dimethyl-4-[(2R)-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]pyrrolidin-2-yl]pyrimidin-2-amine (PubChem CID 124951654) has the molecular formula C26H33N7O and a molecular weight of 459.60 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-N,N-dimethyl-4-[(2R)-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]pyrrolidin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-N,N-dimethyl-4-[(2R)-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]pyrrolidin-2-yl]pyrimidin-2-amine
PubChem CID124951654
Molecular FormulaC26H33N7O
Molecular Weight459.60 g/mol
Exact Mass459.27
IUPAC Name5-(3-methoxyphenyl)-N,N-dimethyl-4-[(2R)-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]pyrrolidin-2-yl]pyrimidin-2-amine
SMILESCOc1cccc(-c2cnc(N(C)C)nc2[C@H]2CCCN2Cc2ccnc(N3CCCC3)n2)c1
InChIInChI=1S/C26H33N7O/c1-31(2)25-28-17-22(19-8-6-9-21(16-19)34-3)24(30-25)23-10-7-15-33(23)18-20-11-12-27-26(29-20)32-13-4-5-14-32/h6,8-9,11-12,16-17,23H,4-5,7,10,13-15,18H2,1-3H3/t23-/m1/s1
InChIKeyDJFCVJDSLFBXMI-HSZRJFAPSA-N
XLogP3.95
TPSA70.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-5-(3-methoxyphenyl)-N,N-dimethylpyrimidin-2-amine
CID 110266195
(2S)-2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]-N,N-dimethylpyrrolidine-1-sulfonamide
CID 92616194
2-cyclohexyl-1-[2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 110266059
4-[(2S)-1-benzylpyrrolidin-2-yl]-5-(3-fluorophenyl)-N,N-dimethylpyrimidin-2-amine
CID 95836542
1-[2-[(2R)-2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 92616363
4-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-2-yl]-N,N-dimethyl-5-(3-methyl-4-pyridinyl)pyrimidin-2-amine
CID 92563624
[(2S)-2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
CID 92616263
5-(3-methoxyphenyl)-4-[(2R)-1-(quinoxalin-6-ylmethyl)piperidin-2-yl]pyrimidin-2-amine
CID 95837063
4-[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-N,N-dimethyl-5-phenylpyrimidin-2-amine
CID 92616640
4-[[(2R)-2-pyrimidin-4-ylpyrrolidin-1-yl]methyl]-2-pyrrolidin-1-ylpyrimidine
CID 125000486
4-[(2S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-5-(3-fluorophenyl)-N,N-dimethylpyrimidin-2-amine
CID 92615311
4-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-2-yl]-5-(4-methoxyphenyl)-N,N-dimethylpyrimidin-2-amine
CID 110266388

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)-N,N-dimethyl-4-[(2R)-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]pyrrolidin-2-yl]pyrimidin-2-amine?
The IUPAC name of 5-(3-methoxyphenyl)-N,N-dimethyl-4-[(2R)-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]pyrrolidin-2-yl]pyrimidin-2-amine (CID 124951654) is 5-(3-methoxyphenyl)-N,N-dimethyl-4-[(2R)-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]pyrrolidin-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-(3-methoxyphenyl)-N,N-dimethyl-4-[(2R)-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]pyrrolidin-2-yl]pyrimidin-2-amine?
The canonical SMILES for 5-(3-methoxyphenyl)-N,N-dimethyl-4-[(2R)-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]pyrrolidin-2-yl]pyrimidin-2-amine is COc1cccc(-c2cnc(N(C)C)nc2[C@H]2CCCN2Cc2ccnc(N3CCCC3)n2)c1.
What is the InChIKey of 5-(3-methoxyphenyl)-N,N-dimethyl-4-[(2R)-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]pyrrolidin-2-yl]pyrimidin-2-amine?
The InChIKey is DJFCVJDSLFBXMI-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H33N7O/c1-31(2)25-28-17-22(19-8-6-9-21(16-19)34-3)24(30-25)23-10-7-15-33(23)18-20-11-12-27-26(29-20)32-13-4-5-14-32/h6,8-9,11-12,16-17,23H,4-5,7,10,13-15,18H2,1-3H3/t23-/m1/s1.
What are the key properties of 5-(3-methoxyphenyl)-N,N-dimethyl-4-[(2R)-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]pyrrolidin-2-yl]pyrimidin-2-amine?
5-(3-methoxyphenyl)-N,N-dimethyl-4-[(2R)-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]pyrrolidin-2-yl]pyrimidin-2-amine has a molecular weight of 459.60 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)-N,N-dimethyl-4-[(2R)-1-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]pyrrolidin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 124951654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).