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

C26H30ClN7O3 — CID 129053529

IUPAC2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-(1-methylpyrazol-4-yl)propan-2-yl]acetamide
SMILESCn1cc(C(C)(C)NC(=O)CN2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)cn1
InChIInChI=1S/C26H30ClN7O3/c1-26(2,18-11-29-33(3)14-18)32-22(35)15-34-13-17-5-4-16(10-20(17)24(34)36)23-21(27)12-28-25(31-23)30-19-6-8-37-9-7-19/h4-5,10-12,14,19H,6-9,13,15H2,1-3H3,(H,32,35)(H,28,30,31)
InChIKeyIZTDKYDKCSRQIU-UHFFFAOYSA-N
MW524.03 g/mol
LogP3.13
Rot. Bonds7

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

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-(1-methylpyrazol-4-yl)propan-2-yl]acetamide (PubChem CID 129053529) has the molecular formula C26H30ClN7O3 and a molecular weight of 524.03 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-(1-methylpyrazol-4-yl)propan-2-yl]acetamide.

Molecular Properties

Compound Name2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-(1-methylpyrazol-4-yl)propan-2-yl]acetamide
PubChem CID129053529
Molecular FormulaC26H30ClN7O3
Molecular Weight524.03 g/mol
Exact Mass523.21
IUPAC Name2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-(1-methylpyrazol-4-yl)propan-2-yl]acetamide
SMILESCn1cc(C(C)(C)NC(=O)CN2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)cn1
InChIInChI=1S/C26H30ClN7O3/c1-26(2,18-11-29-33(3)14-18)32-22(35)15-34-13-17-5-4-16(10-20(17)24(34)36)23-21(27)12-28-25(31-23)30-19-6-8-37-9-7-19/h4-5,10-12,14,19H,6-9,13,15H2,1-3H3,(H,32,35)(H,28,30,31)
InChIKeyIZTDKYDKCSRQIU-UHFFFAOYSA-N
XLogP3.13
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.03
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-(1-methylpyrazol-4-yl)propan-2-yl]acetamide 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-(1-methylpyrazol-4-yl)propan-2-yl]acetamide?
The IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-(1-methylpyrazol-4-yl)propan-2-yl]acetamide (CID 129053529) is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-(1-methylpyrazol-4-yl)propan-2-yl]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-[2-(1-methylpyrazol-4-yl)propan-2-yl]acetamide?
The canonical SMILES for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-(1-methylpyrazol-4-yl)propan-2-yl]acetamide is Cn1cc(C(C)(C)NC(=O)CN2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)cn1.
What is the InChIKey of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-(1-methylpyrazol-4-yl)propan-2-yl]acetamide?
The InChIKey is IZTDKYDKCSRQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN7O3/c1-26(2,18-11-29-33(3)14-18)32-22(35)15-34-13-17-5-4-16(10-20(17)24(34)36)23-21(27)12-28-25(31-23)30-19-6-8-37-9-7-19/h4-5,10-12,14,19H,6-9,13,15H2,1-3H3,(H,32,35)(H,28,30,31).
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-(1-methylpyrazol-4-yl)propan-2-yl]acetamide?
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-(1-methylpyrazol-4-yl)propan-2-yl]acetamide has a molecular weight of 524.03 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-(1-methylpyrazol-4-yl)propan-2-yl]acetamide is sourced from PubChem (CID 129053529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).