2-[5-[5-chloro-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(dimethylamino)-2-pyridinyl]ethyl]propanamide

C27H32ClN7O3 — CID 137478693

About 2-[5-[5-chloro-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(dimethylamino)-2-pyridinyl]ethyl]propanamide

2-[5-[5-chloro-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(dimethylamino)-2-pyridinyl]ethyl]propanamide (PubChem CID 137478693) has the molecular formula C27H32ClN7O3 and a molecular weight of 538.05 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(dimethylamino)-2-pyridinyl]ethyl]propanamide.

Molecular Properties

• Compound Name: 2-[5-[5-chloro-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(dimethylamino)-2-pyridinyl]ethyl]propanamide
• PubChem CID: 137478693
• Molecular Formula: C27H32ClN7O3
• Molecular Weight: 538.05 g/mol
• Exact Mass: 537.23
• IUPAC Name: 2-[5-[5-chloro-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(dimethylamino)-2-pyridinyl]ethyl]propanamide
• SMILES: CC(CO)Nc1ncc(Cl)c(-c2ccc3c(c2)C(=O)N(C(C)C(=O)NC(C)c2cccc(N(C)C)n2)C3)n1
• InChI: InChI=1S/C27H32ClN7O3/c1-15(14-36)30-27-29-12-21(28)24(33-27)18-9-10-19-13-35(26(38)20(19)11-18)17(3)25(37)31-16(2)22-7-6-8-23(32-22)34(4)5/h6-12,15-17,36H,13-14H2,1-5H3,(H,31,37)(H,29,30,33)
• InChIKey: GQLIHSHGRKXPDH-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 123.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.05
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(dimethylamino)-2-pyridinyl]ethyl]propanamide?

The IUPAC name of 2-[5-[5-chloro-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(dimethylamino)-2-pyridinyl]ethyl]propanamide (CID 137478693) is 2-[5-[5-chloro-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(dimethylamino)-2-pyridinyl]ethyl]propanamide.

What is the SMILES notation for 2-[5-[5-chloro-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(dimethylamino)-2-pyridinyl]ethyl]propanamide?

The canonical SMILES for 2-[5-[5-chloro-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(dimethylamino)-2-pyridinyl]ethyl]propanamide is CC(CO)Nc1ncc(Cl)c(-c2ccc3c(c2)C(=O)N(C(C)C(=O)NC(C)c2cccc(N(C)C)n2)C3)n1.

What is the InChIKey of 2-[5-[5-chloro-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(dimethylamino)-2-pyridinyl]ethyl]propanamide?

The InChIKey is GQLIHSHGRKXPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7O3/c1-15(14-36)30-27-29-12-21(28)24(33-27)18-9-10-19-13-35(26(38)20(19)11-18)17(3)25(37)31-16(2)22-7-6-8-23(32-22)34(4)5/h6-12,15-17,36H,13-14H2,1-5H3,(H,31,37)(H,29,30,33).

What are the key properties of 2-[5-[5-chloro-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(dimethylamino)-2-pyridinyl]ethyl]propanamide?

2-[5-[5-chloro-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(dimethylamino)-2-pyridinyl]ethyl]propanamide has a molecular weight of 538.05 g/mol, XLogP of 3.27, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-chloro-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(dimethylamino)-2-pyridinyl]ethyl]propanamide is sourced from PubChem (CID 137478693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).