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

C33H37ClFN7O4 — CID 137478574

IUPAC(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-fluoro-5-(4-methyl-2-oxopiperazin-1-yl)phenyl]ethyl]propanamide
SMILESC[C@H](C(=O)N[C@H](C)c1cc(F)cc(N2CCN(C)CC2=O)c1)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
InChIInChI=1S/C33H37ClFN7O4/c1-19(23-12-24(35)15-26(13-23)41-9-8-40(3)18-29(41)43)37-31(44)20(2)42-17-22-5-4-21(14-27(22)32(42)45)30-28(34)16-36-33(39-30)38-25-6-10-46-11-7-25/h4-5,12-16,19-20,25H,6-11,17-18H2,1-3H3,(H,37,44)(H,36,38,39)/t19-,20-/m1/s1
InChIKeyILHSXXYFGFRZAA-WOJBJXKFSA-N
MW650.16 g/mol
LogP4.03
Rot. Bonds8

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

(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-fluoro-5-(4-methyl-2-oxopiperazin-1-yl)phenyl]ethyl]propanamide (PubChem CID 137478574) has the molecular formula C33H37ClFN7O4 and a molecular weight of 650.16 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-[3-fluoro-5-(4-methyl-2-oxopiperazin-1-yl)phenyl]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-[3-fluoro-5-(4-methyl-2-oxopiperazin-1-yl)phenyl]ethyl]propanamide
PubChem CID137478574
Molecular FormulaC33H37ClFN7O4
Molecular Weight650.16 g/mol
Exact Mass649.26
IUPAC Name(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-fluoro-5-(4-methyl-2-oxopiperazin-1-yl)phenyl]ethyl]propanamide
SMILESC[C@H](C(=O)N[C@H](C)c1cc(F)cc(N2CCN(C)CC2=O)c1)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
InChIInChI=1S/C33H37ClFN7O4/c1-19(23-12-24(35)15-26(13-23)41-9-8-40(3)18-29(41)43)37-31(44)20(2)42-17-22-5-4-21(14-27(22)32(42)45)30-28(34)16-36-33(39-30)38-25-6-10-46-11-7-25/h4-5,12-16,19-20,25H,6-11,17-18H2,1-3H3,(H,37,44)(H,36,38,39)/t19-,20-/m1/s1
InChIKeyILHSXXYFGFRZAA-WOJBJXKFSA-N
XLogP4.03
TPSA120.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.16
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-fluoro-5-(4-methyl-2-oxopiperazin-1-yl)phenyl]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-[3-fluoro-5-(4-methyl-2-oxopiperazin-1-yl)phenyl]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-[3-fluoro-5-(4-methyl-2-oxopiperazin-1-yl)phenyl]ethyl]propanamide (CID 137478574) is (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-fluoro-5-(4-methyl-2-oxopiperazin-1-yl)phenyl]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-[3-fluoro-5-(4-methyl-2-oxopiperazin-1-yl)phenyl]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-[3-fluoro-5-(4-methyl-2-oxopiperazin-1-yl)phenyl]ethyl]propanamide is C[C@H](C(=O)N[C@H](C)c1cc(F)cc(N2CCN(C)CC2=O)c1)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-[3-fluoro-5-(4-methyl-2-oxopiperazin-1-yl)phenyl]ethyl]propanamide?
The InChIKey is ILHSXXYFGFRZAA-WOJBJXKFSA-N. The full InChI is InChI=1S/C33H37ClFN7O4/c1-19(23-12-24(35)15-26(13-23)41-9-8-40(3)18-29(41)43)37-31(44)20(2)42-17-22-5-4-21(14-27(22)32(42)45)30-28(34)16-36-33(39-30)38-25-6-10-46-11-7-25/h4-5,12-16,19-20,25H,6-11,17-18H2,1-3H3,(H,37,44)(H,36,38,39)/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-[3-fluoro-5-(4-methyl-2-oxopiperazin-1-yl)phenyl]ethyl]propanamide?
(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-fluoro-5-(4-methyl-2-oxopiperazin-1-yl)phenyl]ethyl]propanamide has a molecular weight of 650.16 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-[3-fluoro-5-(4-methyl-2-oxopiperazin-1-yl)phenyl]ethyl]propanamide is sourced from PubChem (CID 137478574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).