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

C31H38ClN9O3 — CID 129077417

IUPAC(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]ethyl]propanamide
SMILESC[C@H](C(=O)N[C@H](C)c1ccnc(N2CCN(C)CC2)n1)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
InChIInChI=1S/C31H38ClN9O3/c1-19(26-6-9-33-31(37-26)40-12-10-39(3)11-13-40)35-28(42)20(2)41-18-22-5-4-21(16-24(22)29(41)43)27-25(32)17-34-30(38-27)36-23-7-14-44-15-8-23/h4-6,9,16-17,19-20,23H,7-8,10-15,18H2,1-3H3,(H,35,42)(H,34,36,38)/t19-,20-/m1/s1
InChIKeyAFZQOVOQMSSCLR-WOJBJXKFSA-N
MW620.16 g/mol
LogP3.15
Rot. Bonds8

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

(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]ethyl]propanamide (PubChem CID 129077417) has the molecular formula C31H38ClN9O3 and a molecular weight of 620.16 g/mol. Its IUPAC name is (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]ethyl]propanamide
PubChem CID129077417
Molecular FormulaC31H38ClN9O3
Molecular Weight620.16 g/mol
Exact Mass619.28
IUPAC Name(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]ethyl]propanamide
SMILESC[C@H](C(=O)N[C@H](C)c1ccnc(N2CCN(C)CC2)n1)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
InChIInChI=1S/C31H38ClN9O3/c1-19(26-6-9-33-31(37-26)40-12-10-39(3)11-13-40)35-28(42)20(2)41-18-22-5-4-21(16-24(22)29(41)43)27-25(32)17-34-30(38-27)36-23-7-14-44-15-8-23/h4-6,9,16-17,19-20,23H,7-8,10-15,18H2,1-3H3,(H,35,42)(H,34,36,38)/t19-,20-/m1/s1
InChIKeyAFZQOVOQMSSCLR-WOJBJXKFSA-N
XLogP3.15
TPSA128.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.16
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]ethyl]propanamide?
The IUPAC name of (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]ethyl]propanamide (CID 129077417) is (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]ethyl]propanamide.
What is the SMILES notation for (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]ethyl]propanamide?
The canonical SMILES for (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]ethyl]propanamide is C[C@H](C(=O)N[C@H](C)c1ccnc(N2CCN(C)CC2)n1)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O.
What is the InChIKey of (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]ethyl]propanamide?
The InChIKey is AFZQOVOQMSSCLR-WOJBJXKFSA-N. The full InChI is InChI=1S/C31H38ClN9O3/c1-19(26-6-9-33-31(37-26)40-12-10-39(3)11-13-40)35-28(42)20(2)41-18-22-5-4-21(16-24(22)29(41)43)27-25(32)17-34-30(38-27)36-23-7-14-44-15-8-23/h4-6,9,16-17,19-20,23H,7-8,10-15,18H2,1-3H3,(H,35,42)(H,34,36,38)/t19-,20-/m1/s1.
What are the key properties of (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]ethyl]propanamide?
(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]ethyl]propanamide has a molecular weight of 620.16 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]ethyl]propanamide is sourced from PubChem (CID 129077417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).