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

C28H32N4O3 — CID 129455791

IUPAC[(2R)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-benzyloxan-4-yl)methanone
SMILESCOc1cccc(-c2cnc(N)nc2[C@H]2CCCN2C(=O)C2(Cc3ccccc3)CCOCC2)c1
InChIInChI=1S/C28H32N4O3/c1-34-22-10-5-9-21(17-22)23-19-30-27(29)31-25(23)24-11-6-14-32(24)26(33)28(12-15-35-16-13-28)18-20-7-3-2-4-8-20/h2-5,7-10,17,19,24H,6,11-16,18H2,1H3,(H2,29,30,31)/t24-/m1/s1
InChIKeyJMNXQZUXCPBGEB-XMMPIXPASA-N
MW472.59 g/mol
LogP4.44
Rot. Bonds6

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

[(2R)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-benzyloxan-4-yl)methanone (PubChem CID 129455791) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is [(2R)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-benzyloxan-4-yl)methanone.

Molecular Properties

Compound Name[(2R)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-benzyloxan-4-yl)methanone
PubChem CID129455791
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Name[(2R)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-benzyloxan-4-yl)methanone
SMILESCOc1cccc(-c2cnc(N)nc2[C@H]2CCCN2C(=O)C2(Cc3ccccc3)CCOCC2)c1
InChIInChI=1S/C28H32N4O3/c1-34-22-10-5-9-21(17-22)23-19-30-27(29)31-25(23)24-11-6-14-32(24)26(33)28(12-15-35-16-13-28)18-20-7-3-2-4-8-20/h2-5,7-10,17,19,24H,6,11-16,18H2,1H3,(H2,29,30,31)/t24-/m1/s1
InChIKeyJMNXQZUXCPBGEB-XMMPIXPASA-N
XLogP4.44
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-methyl-1-pyrimidin-2-ylpiperidin-4-yl)methanone
CID 125024530
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
1-[2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-3-phenylpropan-1-one
CID 110266816
1-[(2S)-2-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone
CID 95815058
(4-benzyloxan-4-yl)-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone
CID 110148802
1-[(2S)-2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]-2-methoxyethanone
CID 95836907
1-[2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-methoxyethanone
CID 110253101
1-[(2S)-2-[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 95814972
1-[2-(2-amino-5-phenylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 110266748
1-[2-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 110253077

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-benzyloxan-4-yl)methanone?
The IUPAC name of [(2R)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-benzyloxan-4-yl)methanone (CID 129455791) is [(2R)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-benzyloxan-4-yl)methanone.
What is the SMILES notation for [(2R)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-benzyloxan-4-yl)methanone?
The canonical SMILES for [(2R)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-benzyloxan-4-yl)methanone is COc1cccc(-c2cnc(N)nc2[C@H]2CCCN2C(=O)C2(Cc3ccccc3)CCOCC2)c1.
What is the InChIKey of [(2R)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-benzyloxan-4-yl)methanone?
The InChIKey is JMNXQZUXCPBGEB-XMMPIXPASA-N. The full InChI is InChI=1S/C28H32N4O3/c1-34-22-10-5-9-21(17-22)23-19-30-27(29)31-25(23)24-11-6-14-32(24)26(33)28(12-15-35-16-13-28)18-20-7-3-2-4-8-20/h2-5,7-10,17,19,24H,6,11-16,18H2,1H3,(H2,29,30,31)/t24-/m1/s1.
What are the key properties of [(2R)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-benzyloxan-4-yl)methanone?
[(2R)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(4-benzyloxan-4-yl)methanone has a molecular weight of 472.59 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-benzyloxan-4-yl)methanone is sourced from PubChem (CID 129455791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).