[(2R)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone

C26H31N7O2 — CID 125024530

IUPAC[(2R)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone
SMILESCOc1cccc(-c2cnc(N)nc2[C@H]2CCCN2C(=O)C2(C)CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C26H31N7O2/c1-26(9-14-32(15-10-26)25-28-11-5-12-29-25)23(34)33-13-4-8-21(33)22-20(17-30-24(27)31-22)18-6-3-7-19(16-18)35-2/h3,5-7,11-12,16-17,21H,4,8-10,13-15H2,1-2H3,(H2,27,30,31)/t21-/m1/s1
InChIKeyZGHFPOYQBADUCD-OAQYLSRUSA-N
MW473.58 g/mol
LogP3.49
Rot. Bonds5

About [(2R)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone

[(2R)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone (PubChem CID 125024530) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is [(2R)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[(2R)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone
PubChem CID125024530
Molecular FormulaC26H31N7O2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC Name[(2R)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone
SMILESCOc1cccc(-c2cnc(N)nc2[C@H]2CCCN2C(=O)C2(C)CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C26H31N7O2/c1-26(9-14-32(15-10-26)25-28-11-5-12-29-25)23(34)33-13-4-8-21(33)22-20(17-30-24(27)31-22)18-6-3-7-19(16-18)35-2/h3,5-7,11-12,16-17,21H,4,8-10,13-15H2,1-2H3,(H2,27,30,31)/t21-/m1/s1
InChIKeyZGHFPOYQBADUCD-OAQYLSRUSA-N
XLogP3.49
TPSA110.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(1-phenylcyclopentyl)methanone
CID 124958973
[(2R)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-benzyloxan-4-yl)methanone
CID 129455791
[(2S)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methanone
CID 125003731
1-[(2S)-2-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone
CID 95815058
1-[2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-methoxyethanone
CID 110253101
1-[(2S)-2-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 95814968
1-[(2S)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 95836937
2-cyclohexyl-1-[2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 110266059
[(2S)-2-[2-amino-5-(3-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-cyclopentylmethanone
CID 95837004
[2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 110253092
1-[(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(1-pyrimidin-2-ylpiperidin-4-yl)ethanone
CID 125017825
1-[(2R)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 95815187

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone?
The IUPAC name of [(2R)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone (CID 125024530) is [(2R)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone.
What is the SMILES notation for [(2R)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone?
The canonical SMILES for [(2R)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone is COc1cccc(-c2cnc(N)nc2[C@H]2CCCN2C(=O)C2(C)CCN(c3ncccn3)CC2)c1.
What is the InChIKey of [(2R)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone?
The InChIKey is ZGHFPOYQBADUCD-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H31N7O2/c1-26(9-14-32(15-10-26)25-28-11-5-12-29-25)23(34)33-13-4-8-21(33)22-20(17-30-24(27)31-22)18-6-3-7-19(16-18)35-2/h3,5-7,11-12,16-17,21H,4,8-10,13-15H2,1-2H3,(H2,27,30,31)/t21-/m1/s1.
What are the key properties of [(2R)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone?
[(2R)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone has a molecular weight of 473.58 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone is sourced from PubChem (CID 125024530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).