2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(1-phenylcyclobutyl)acetamide

C29H30ClN5O3 — CID 137478458

IUPAC2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(1-phenylcyclobutyl)acetamide
SMILESO=C(CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)NC1(c2ccccc2)CCC1
InChIInChI=1S/C29H30ClN5O3/c30-24-16-31-28(32-22-9-13-38-14-10-22)33-26(24)19-7-8-20-17-35(27(37)23(20)15-19)18-25(36)34-29(11-4-12-29)21-5-2-1-3-6-21/h1-3,5-8,15-16,22H,4,9-14,17-18H2,(H,34,36)(H,31,32,33)
InChIKeyPLRUNDVOIHIDPH-UHFFFAOYSA-N
MW532.04 g/mol
LogP4.54
Rot. Bonds7

About 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(1-phenylcyclobutyl)acetamide

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(1-phenylcyclobutyl)acetamide (PubChem CID 137478458) has the molecular formula C29H30ClN5O3 and a molecular weight of 532.04 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(1-phenylcyclobutyl)acetamide.

Molecular Properties

Compound Name2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(1-phenylcyclobutyl)acetamide
PubChem CID137478458
Molecular FormulaC29H30ClN5O3
Molecular Weight532.04 g/mol
Exact Mass531.20
IUPAC Name2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(1-phenylcyclobutyl)acetamide
SMILESO=C(CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)NC1(c2ccccc2)CCC1
InChIInChI=1S/C29H30ClN5O3/c30-24-16-31-28(32-22-9-13-38-14-10-22)33-26(24)19-7-8-20-17-35(27(37)23(20)15-19)18-25(36)34-29(11-4-12-29)21-5-2-1-3-6-21/h1-3,5-8,15-16,22H,4,9-14,17-18H2,(H,34,36)(H,31,32,33)
InChIKeyPLRUNDVOIHIDPH-UHFFFAOYSA-N
XLogP4.54
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.04
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(1-phenylcyclobutyl)acetamide?
The IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(1-phenylcyclobutyl)acetamide (CID 137478458) is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(1-phenylcyclobutyl)acetamide.
What is the SMILES notation for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(1-phenylcyclobutyl)acetamide?
The canonical SMILES for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(1-phenylcyclobutyl)acetamide is O=C(CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)NC1(c2ccccc2)CCC1.
What is the InChIKey of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(1-phenylcyclobutyl)acetamide?
The InChIKey is PLRUNDVOIHIDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O3/c30-24-16-31-28(32-22-9-13-38-14-10-22)33-26(24)19-7-8-20-17-35(27(37)23(20)15-19)18-25(36)34-29(11-4-12-29)21-5-2-1-3-6-21/h1-3,5-8,15-16,22H,4,9-14,17-18H2,(H,34,36)(H,31,32,33).
What are the key properties of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(1-phenylcyclobutyl)acetamide?
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(1-phenylcyclobutyl)acetamide has a molecular weight of 532.04 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(1-phenylcyclobutyl)acetamide is sourced from PubChem (CID 137478458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).