2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-[2-(methylamino)-4-pyridinyl]ethyl]propanamide

C28H32ClN7O4 — CID 175250060

IUPAC2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-[2-(methylamino)-4-pyridinyl]ethyl]propanamide
SMILESCNc1cc(C(CO)NC(=O)C(C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)ccn1
InChIInChI=1S/C28H32ClN7O4/c1-16(26(38)34-23(15-37)17-5-8-31-24(12-17)30-2)36-14-19-4-3-18(11-21(19)27(36)39)25-22(29)13-32-28(35-25)33-20-6-9-40-10-7-20/h3-5,8,11-13,16,20,23,37H,6-7,9-10,14-15H2,1-2H3,(H,30,31)(H,34,38)(H,32,33,35)
InChIKeyPFXQYFOQVKRWCY-UHFFFAOYSA-N
MW566.06 g/mol
LogP3.02
Rot. Bonds9

About 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-[2-(methylamino)-4-pyridinyl]ethyl]propanamide

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-[2-(methylamino)-4-pyridinyl]ethyl]propanamide (PubChem CID 175250060) has the molecular formula C28H32ClN7O4 and a molecular weight of 566.06 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-[2-(methylamino)-4-pyridinyl]ethyl]propanamide.

Molecular Properties

Compound Name2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-[2-(methylamino)-4-pyridinyl]ethyl]propanamide
PubChem CID175250060
Molecular FormulaC28H32ClN7O4
Molecular Weight566.06 g/mol
Exact Mass565.22
IUPAC Name2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-[2-(methylamino)-4-pyridinyl]ethyl]propanamide
SMILESCNc1cc(C(CO)NC(=O)C(C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)ccn1
InChIInChI=1S/C28H32ClN7O4/c1-16(26(38)34-23(15-37)17-5-8-31-24(12-17)30-2)36-14-19-4-3-18(11-21(19)27(36)39)25-22(29)13-32-28(35-25)33-20-6-9-40-10-7-20/h3-5,8,11-13,16,20,23,37H,6-7,9-10,14-15H2,1-2H3,(H,30,31)(H,34,38)(H,32,33,35)
InChIKeyPFXQYFOQVKRWCY-UHFFFAOYSA-N
XLogP3.02
TPSA141.60 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.06
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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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-[2-hydroxy-1-[2-(methylamino)-4-pyridinyl]ethyl]propanamide?
The IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-[2-(methylamino)-4-pyridinyl]ethyl]propanamide (CID 175250060) is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-[2-(methylamino)-4-pyridinyl]ethyl]propanamide.
What is the SMILES notation for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-[2-(methylamino)-4-pyridinyl]ethyl]propanamide?
The canonical SMILES for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-[2-(methylamino)-4-pyridinyl]ethyl]propanamide is CNc1cc(C(CO)NC(=O)C(C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)ccn1.
What is the InChIKey of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-[2-(methylamino)-4-pyridinyl]ethyl]propanamide?
The InChIKey is PFXQYFOQVKRWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN7O4/c1-16(26(38)34-23(15-37)17-5-8-31-24(12-17)30-2)36-14-19-4-3-18(11-21(19)27(36)39)25-22(29)13-32-28(35-25)33-20-6-9-40-10-7-20/h3-5,8,11-13,16,20,23,37H,6-7,9-10,14-15H2,1-2H3,(H,30,31)(H,34,38)(H,32,33,35).
What are the key properties of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-[2-(methylamino)-4-pyridinyl]ethyl]propanamide?
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-[2-(methylamino)-4-pyridinyl]ethyl]propanamide has a molecular weight of 566.06 g/mol, XLogP of 3.02, 9 rotatable bonds, 4 hydrogen bond donors, and 9 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-[2-hydroxy-1-[2-(methylamino)-4-pyridinyl]ethyl]propanamide is sourced from PubChem (CID 175250060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).