(4R)-4-[4-[(3R)-1-[2-(1,4-oxazepan-4-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one

C24H32N4O3 — CID 153063570

IUPAC(4R)-4-[4-[(3R)-1-[2-(1,4-oxazepan-4-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
SMILESCC(=O)C[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCCOCC4)n3)C2)cc1
InChIInChI=1S/C24H32N4O3/c1-18(16-19(2)29)20-4-6-21(7-5-20)31-22-9-12-28(17-22)23-8-10-25-24(26-23)27-11-3-14-30-15-13-27/h4-8,10,18,22H,3,9,11-17H2,1-2H3/t18-,22-/m1/s1
InChIKeyVJXUJYZFBDZVHL-XMSQKQJNSA-N
MW424.55 g/mol
LogP3.44
Rot. Bonds7

About (4R)-4-[4-[(3R)-1-[2-(1,4-oxazepan-4-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one

(4R)-4-[4-[(3R)-1-[2-(1,4-oxazepan-4-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one (PubChem CID 153063570) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is (4R)-4-[4-[(3R)-1-[2-(1,4-oxazepan-4-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one.

Molecular Properties

Compound Name(4R)-4-[4-[(3R)-1-[2-(1,4-oxazepan-4-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
PubChem CID153063570
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Name(4R)-4-[4-[(3R)-1-[2-(1,4-oxazepan-4-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
SMILESCC(=O)C[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCCOCC4)n3)C2)cc1
InChIInChI=1S/C24H32N4O3/c1-18(16-19(2)29)20-4-6-21(7-5-20)31-22-9-12-28(17-22)23-8-10-25-24(26-23)27-11-3-14-30-15-13-27/h4-8,10,18,22H,3,9,11-17H2,1-2H3/t18-,22-/m1/s1
InChIKeyVJXUJYZFBDZVHL-XMSQKQJNSA-N
XLogP3.44
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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(4R)-4-[4-[(3R)-1-[2-[ethyl(propan-2-yl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
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CID 158568488
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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-[(3R)-1-[2-(1,4-oxazepan-4-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one?
The IUPAC name of (4R)-4-[4-[(3R)-1-[2-(1,4-oxazepan-4-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one (CID 153063570) is (4R)-4-[4-[(3R)-1-[2-(1,4-oxazepan-4-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one.
What is the SMILES notation for (4R)-4-[4-[(3R)-1-[2-(1,4-oxazepan-4-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one?
The canonical SMILES for (4R)-4-[4-[(3R)-1-[2-(1,4-oxazepan-4-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one is CC(=O)C[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCCOCC4)n3)C2)cc1.
What is the InChIKey of (4R)-4-[4-[(3R)-1-[2-(1,4-oxazepan-4-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one?
The InChIKey is VJXUJYZFBDZVHL-XMSQKQJNSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-18(16-19(2)29)20-4-6-21(7-5-20)31-22-9-12-28(17-22)23-8-10-25-24(26-23)27-11-3-14-30-15-13-27/h4-8,10,18,22H,3,9,11-17H2,1-2H3/t18-,22-/m1/s1.
What are the key properties of (4R)-4-[4-[(3R)-1-[2-(1,4-oxazepan-4-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one?
(4R)-4-[4-[(3R)-1-[2-(1,4-oxazepan-4-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one has a molecular weight of 424.55 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[4-[(3R)-1-[2-(1,4-oxazepan-4-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one is sourced from PubChem (CID 153063570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).