(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide

C32H38ClFN8O3 — CID 129078441

IUPAC(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide
SMILESC[C@H](NC(=O)[C@@H](C)N1Cc2c(F)cc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1cccc(N2CCN(C)CC2)n1
InChIInChI=1S/C32H38ClFN8O3/c1-19(27-5-4-6-28(38-27)41-11-9-40(3)10-12-41)36-30(43)20(2)42-18-24-23(31(42)44)15-21(16-26(24)34)29-25(33)17-35-32(39-29)37-22-7-13-45-14-8-22/h4-6,15-17,19-20,22H,7-14,18H2,1-3H3,(H,36,43)(H,35,37,39)/t19-,20+/m0/s1
InChIKeyILELWUPBIOOULZ-VQTJNVASSA-N
MW637.16 g/mol
LogP3.90
Rot. Bonds8

About (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide

(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide (PubChem CID 129078441) has the molecular formula C32H38ClFN8O3 and a molecular weight of 637.16 g/mol. Its IUPAC name is (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide
PubChem CID129078441
Molecular FormulaC32H38ClFN8O3
Molecular Weight637.16 g/mol
Exact Mass636.27
IUPAC Name(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide
SMILESC[C@H](NC(=O)[C@@H](C)N1Cc2c(F)cc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1cccc(N2CCN(C)CC2)n1
InChIInChI=1S/C32H38ClFN8O3/c1-19(27-5-4-6-28(38-27)41-11-9-40(3)10-12-41)36-30(43)20(2)42-18-24-23(31(42)44)15-21(16-26(24)34)29-25(33)17-35-32(39-29)37-22-7-13-45-14-8-22/h4-6,15-17,19-20,22H,7-14,18H2,1-3H3,(H,36,43)(H,35,37,39)/t19-,20+/m0/s1
InChIKeyILELWUPBIOOULZ-VQTJNVASSA-N
XLogP3.90
TPSA115.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.16
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-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 (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide?
The IUPAC name of (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide (CID 129078441) is (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide.
What is the SMILES notation for (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide?
The canonical SMILES for (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide is C[C@H](NC(=O)[C@@H](C)N1Cc2c(F)cc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1cccc(N2CCN(C)CC2)n1.
What is the InChIKey of (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide?
The InChIKey is ILELWUPBIOOULZ-VQTJNVASSA-N. The full InChI is InChI=1S/C32H38ClFN8O3/c1-19(27-5-4-6-28(38-27)41-11-9-40(3)10-12-41)36-30(43)20(2)42-18-24-23(31(42)44)15-21(16-26(24)34)29-25(33)17-35-32(39-29)37-22-7-13-45-14-8-22/h4-6,15-17,19-20,22H,7-14,18H2,1-3H3,(H,36,43)(H,35,37,39)/t19-,20+/m0/s1.
What are the key properties of (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide?
(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide has a molecular weight of 637.16 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide is sourced from PubChem (CID 129078441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).