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

C27H30N4O2 — CID 124958973

IUPAC[(2R)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(1-phenylcyclopentyl)methanone
SMILESCOc1cccc(-c2cnc(N)nc2[C@H]2CCCN2C(=O)C2(c3ccccc3)CCCC2)c1
InChIInChI=1S/C27H30N4O2/c1-33-21-12-7-9-19(17-21)22-18-29-26(28)30-24(22)23-13-8-16-31(23)25(32)27(14-5-6-15-27)20-10-3-2-4-11-20/h2-4,7,9-12,17-18,23H,5-6,8,13-16H2,1H3,(H2,28,29,30)/t23-/m1/s1
InChIKeyGJVGQEDSRLQIKF-HSZRJFAPSA-N
MW442.56 g/mol
LogP4.91
Rot. Bonds5

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

[(2R)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(1-phenylcyclopentyl)methanone (PubChem CID 124958973) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is [(2R)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(1-phenylcyclopentyl)methanone.

Molecular Properties

Compound Name[(2R)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(1-phenylcyclopentyl)methanone
PubChem CID124958973
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name[(2R)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(1-phenylcyclopentyl)methanone
SMILESCOc1cccc(-c2cnc(N)nc2[C@H]2CCCN2C(=O)C2(c3ccccc3)CCCC2)c1
InChIInChI=1S/C27H30N4O2/c1-33-21-12-7-9-19(17-21)22-18-29-26(28)30-24(22)23-13-8-16-31(23)25(32)27(14-5-6-15-27)20-10-3-2-4-11-20/h2-4,7,9-12,17-18,23H,5-6,8,13-16H2,1H3,(H2,28,29,30)/t23-/m1/s1
InChIKeyGJVGQEDSRLQIKF-HSZRJFAPSA-N
XLogP4.91
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(1-phenylcyclopentyl)methanone?
The IUPAC name of [(2R)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(1-phenylcyclopentyl)methanone (CID 124958973) is [(2R)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(1-phenylcyclopentyl)methanone.
What is the SMILES notation for [(2R)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(1-phenylcyclopentyl)methanone?
The canonical SMILES for [(2R)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(1-phenylcyclopentyl)methanone is COc1cccc(-c2cnc(N)nc2[C@H]2CCCN2C(=O)C2(c3ccccc3)CCCC2)c1.
What is the InChIKey of [(2R)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(1-phenylcyclopentyl)methanone?
The InChIKey is GJVGQEDSRLQIKF-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-33-21-12-7-9-19(17-21)22-18-29-26(28)30-24(22)23-13-8-16-31(23)25(32)27(14-5-6-15-27)20-10-3-2-4-11-20/h2-4,7,9-12,17-18,23H,5-6,8,13-16H2,1H3,(H2,28,29,30)/t23-/m1/s1.
What are the key properties of [(2R)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(1-phenylcyclopentyl)methanone?
[(2R)-2-[2-amino-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-(1-phenylcyclopentyl)methanone has a molecular weight of 442.56 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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]-(1-phenylcyclopentyl)methanone is sourced from PubChem (CID 124958973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).