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

C30H35ClN8O3 — CID 175250117

IUPAC2-[5-[5-chloro-2-(oxetan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide
SMILESCC(NC(=O)C(C)N1Cc2ccc(-c3nc(NC4COC4)ncc3Cl)cc2C1=O)c1cccc(N2CCN(C)CC2)n1
InChIInChI=1S/C30H35ClN8O3/c1-18(25-5-4-6-26(35-25)38-11-9-37(3)10-12-38)33-28(40)19(2)39-15-21-8-7-20(13-23(21)29(39)41)27-24(31)14-32-30(36-27)34-22-16-42-17-22/h4-8,13-14,18-19,22H,9-12,15-17H2,1-3H3,(H,33,40)(H,32,34,36)
InChIKeyUATGLPNWOFIQLH-UHFFFAOYSA-N
MW591.12 g/mol
LogP2.98
Rot. Bonds8

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

2-[5-[5-chloro-2-(oxetan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide (PubChem CID 175250117) has the molecular formula C30H35ClN8O3 and a molecular weight of 591.12 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(oxetan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide.

Molecular Properties

Compound Name2-[5-[5-chloro-2-(oxetan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide
PubChem CID175250117
Molecular FormulaC30H35ClN8O3
Molecular Weight591.12 g/mol
Exact Mass590.25
IUPAC Name2-[5-[5-chloro-2-(oxetan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide
SMILESCC(NC(=O)C(C)N1Cc2ccc(-c3nc(NC4COC4)ncc3Cl)cc2C1=O)c1cccc(N2CCN(C)CC2)n1
InChIInChI=1S/C30H35ClN8O3/c1-18(25-5-4-6-26(35-25)38-11-9-37(3)10-12-38)33-28(40)19(2)39-15-21-8-7-20(13-23(21)29(39)41)27-24(31)14-32-30(36-27)34-22-16-42-17-22/h4-8,13-14,18-19,22H,9-12,15-17H2,1-3H3,(H,33,40)(H,32,34,36)
InChIKeyUATGLPNWOFIQLH-UHFFFAOYSA-N
XLogP2.98
TPSA115.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.12
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[5-[5-chloro-2-(oxetan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-2-(oxetan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide?
The IUPAC name of 2-[5-[5-chloro-2-(oxetan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide (CID 175250117) is 2-[5-[5-chloro-2-(oxetan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide.
What is the SMILES notation for 2-[5-[5-chloro-2-(oxetan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide?
The canonical SMILES for 2-[5-[5-chloro-2-(oxetan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide is CC(NC(=O)C(C)N1Cc2ccc(-c3nc(NC4COC4)ncc3Cl)cc2C1=O)c1cccc(N2CCN(C)CC2)n1.
What is the InChIKey of 2-[5-[5-chloro-2-(oxetan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide?
The InChIKey is UATGLPNWOFIQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN8O3/c1-18(25-5-4-6-26(35-25)38-11-9-37(3)10-12-38)33-28(40)19(2)39-15-21-8-7-20(13-23(21)29(39)41)27-24(31)14-32-30(36-27)34-22-16-42-17-22/h4-8,13-14,18-19,22H,9-12,15-17H2,1-3H3,(H,33,40)(H,32,34,36).
What are the key properties of 2-[5-[5-chloro-2-(oxetan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide?
2-[5-[5-chloro-2-(oxetan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide has a molecular weight of 591.12 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-chloro-2-(oxetan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide is sourced from PubChem (CID 175250117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).