1-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methylphenyl)ethyl]cyclopropane-1-carboxamide

C30H32ClN5O4 — CID 175250055

IUPAC1-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methylphenyl)ethyl]cyclopropane-1-carboxamide
SMILESCc1cccc(C(CO)NC(=O)C2(N3Cc4ccc(-c5nc(NC6CCOCC6)ncc5Cl)cc4C3=O)CC2)c1
InChIInChI=1S/C30H32ClN5O4/c1-18-3-2-4-19(13-18)25(17-37)34-28(39)30(9-10-30)36-16-21-6-5-20(14-23(21)27(36)38)26-24(31)15-32-29(35-26)33-22-7-11-40-12-8-22/h2-6,13-15,22,25,37H,7-12,16-17H2,1H3,(H,34,39)(H,32,33,35)
InChIKeyWTXOQTVEOAVLIV-UHFFFAOYSA-N
MW562.07 g/mol
LogP4.03
Rot. Bonds8

About 1-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methylphenyl)ethyl]cyclopropane-1-carboxamide

1-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methylphenyl)ethyl]cyclopropane-1-carboxamide (PubChem CID 175250055) has the molecular formula C30H32ClN5O4 and a molecular weight of 562.07 g/mol. Its IUPAC name is 1-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methylphenyl)ethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methylphenyl)ethyl]cyclopropane-1-carboxamide
PubChem CID175250055
Molecular FormulaC30H32ClN5O4
Molecular Weight562.07 g/mol
Exact Mass561.21
IUPAC Name1-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methylphenyl)ethyl]cyclopropane-1-carboxamide
SMILESCc1cccc(C(CO)NC(=O)C2(N3Cc4ccc(-c5nc(NC6CCOCC6)ncc5Cl)cc4C3=O)CC2)c1
InChIInChI=1S/C30H32ClN5O4/c1-18-3-2-4-19(13-18)25(17-37)34-28(39)30(9-10-30)36-16-21-6-5-20(14-23(21)27(36)38)26-24(31)15-32-29(35-26)33-22-7-11-40-12-8-22/h2-6,13-15,22,25,37H,7-12,16-17H2,1H3,(H,34,39)(H,32,33,35)
InChIKeyWTXOQTVEOAVLIV-UHFFFAOYSA-N
XLogP4.03
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.07
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methylphenyl)ethyl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methylphenyl)ethyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methylphenyl)ethyl]cyclopropane-1-carboxamide (CID 175250055) is 1-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methylphenyl)ethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methylphenyl)ethyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methylphenyl)ethyl]cyclopropane-1-carboxamide is Cc1cccc(C(CO)NC(=O)C2(N3Cc4ccc(-c5nc(NC6CCOCC6)ncc5Cl)cc4C3=O)CC2)c1.
What is the InChIKey of 1-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methylphenyl)ethyl]cyclopropane-1-carboxamide?
The InChIKey is WTXOQTVEOAVLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN5O4/c1-18-3-2-4-19(13-18)25(17-37)34-28(39)30(9-10-30)36-16-21-6-5-20(14-23(21)27(36)38)26-24(31)15-32-29(35-26)33-22-7-11-40-12-8-22/h2-6,13-15,22,25,37H,7-12,16-17H2,1H3,(H,34,39)(H,32,33,35).
What are the key properties of 1-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methylphenyl)ethyl]cyclopropane-1-carboxamide?
1-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methylphenyl)ethyl]cyclopropane-1-carboxamide has a molecular weight of 562.07 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methylphenyl)ethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 175250055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).