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

C28H31ClFN7O3 — CID 137478675

IUPAC2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[5-fluoro-2-(methylamino)-4-pyridinyl]ethyl]propanamide
SMILESCNc1cc(C(C)NC(=O)C(C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c(F)cn1
InChIInChI=1S/C28H31ClFN7O3/c1-15(20-11-24(31-3)32-13-23(20)30)34-26(38)16(2)37-14-18-5-4-17(10-21(18)27(37)39)25-22(29)12-33-28(36-25)35-19-6-8-40-9-7-19/h4-5,10-13,15-16,19H,6-9,14H2,1-3H3,(H,31,32)(H,34,38)(H,33,35,36)
InChIKeyIJSWNROUUBWUNC-UHFFFAOYSA-N
MW568.05 g/mol
LogP4.19
Rot. Bonds8

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

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[5-fluoro-2-(methylamino)-4-pyridinyl]ethyl]propanamide (PubChem CID 137478675) has the molecular formula C28H31ClFN7O3 and a molecular weight of 568.05 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[5-fluoro-2-(methylamino)-4-pyridinyl]ethyl]propanamide.

Molecular Properties

Compound Name2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[5-fluoro-2-(methylamino)-4-pyridinyl]ethyl]propanamide
PubChem CID137478675
Molecular FormulaC28H31ClFN7O3
Molecular Weight568.05 g/mol
Exact Mass567.22
IUPAC Name2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[5-fluoro-2-(methylamino)-4-pyridinyl]ethyl]propanamide
SMILESCNc1cc(C(C)NC(=O)C(C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c(F)cn1
InChIInChI=1S/C28H31ClFN7O3/c1-15(20-11-24(31-3)32-13-23(20)30)34-26(38)16(2)37-14-18-5-4-17(10-21(18)27(37)39)25-22(29)12-33-28(36-25)35-19-6-8-40-9-7-19/h4-5,10-13,15-16,19H,6-9,14H2,1-3H3,(H,31,32)(H,34,38)(H,33,35,36)
InChIKeyIJSWNROUUBWUNC-UHFFFAOYSA-N
XLogP4.19
TPSA121.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.05
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[5-fluoro-2-(methylamino)-4-pyridinyl]ethyl]propanamide?
The IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[5-fluoro-2-(methylamino)-4-pyridinyl]ethyl]propanamide (CID 137478675) is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[5-fluoro-2-(methylamino)-4-pyridinyl]ethyl]propanamide.
What is the SMILES notation for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[5-fluoro-2-(methylamino)-4-pyridinyl]ethyl]propanamide?
The canonical SMILES for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[5-fluoro-2-(methylamino)-4-pyridinyl]ethyl]propanamide is CNc1cc(C(C)NC(=O)C(C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c(F)cn1.
What is the InChIKey of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[5-fluoro-2-(methylamino)-4-pyridinyl]ethyl]propanamide?
The InChIKey is IJSWNROUUBWUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN7O3/c1-15(20-11-24(31-3)32-13-23(20)30)34-26(38)16(2)37-14-18-5-4-17(10-21(18)27(37)39)25-22(29)12-33-28(36-25)35-19-6-8-40-9-7-19/h4-5,10-13,15-16,19H,6-9,14H2,1-3H3,(H,31,32)(H,34,38)(H,33,35,36).
What are the key properties of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[5-fluoro-2-(methylamino)-4-pyridinyl]ethyl]propanamide?
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[5-fluoro-2-(methylamino)-4-pyridinyl]ethyl]propanamide has a molecular weight of 568.05 g/mol, XLogP of 4.19, 8 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-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[5-fluoro-2-(methylamino)-4-pyridinyl]ethyl]propanamide is sourced from PubChem (CID 137478675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).