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

C28H30ClFN6O4 — CID 137478587

IUPAC(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(5-fluoro-2-methoxy-4-pyridinyl)ethyl]propanamide
SMILESCOc1cc([C@@H](C)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c(F)cn1
InChIInChI=1S/C28H30ClFN6O4/c1-15(20-11-24(39-3)31-13-23(20)30)33-26(37)16(2)36-14-18-5-4-17(10-21(18)27(36)38)25-22(29)12-32-28(35-25)34-19-6-8-40-9-7-19/h4-5,10-13,15-16,19H,6-9,14H2,1-3H3,(H,33,37)(H,32,34,35)/t15-,16-/m1/s1
InChIKeyOOGAVBMWERTPNH-HZPDHXFCSA-N
MW569.04 g/mol
LogP4.15
Rot. Bonds8

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

(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(5-fluoro-2-methoxy-4-pyridinyl)ethyl]propanamide (PubChem CID 137478587) has the molecular formula C28H30ClFN6O4 and a molecular weight of 569.04 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-(5-fluoro-2-methoxy-4-pyridinyl)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-(5-fluoro-2-methoxy-4-pyridinyl)ethyl]propanamide
PubChem CID137478587
Molecular FormulaC28H30ClFN6O4
Molecular Weight569.04 g/mol
Exact Mass568.20
IUPAC Name(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(5-fluoro-2-methoxy-4-pyridinyl)ethyl]propanamide
SMILESCOc1cc([C@@H](C)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c(F)cn1
InChIInChI=1S/C28H30ClFN6O4/c1-15(20-11-24(39-3)31-13-23(20)30)33-26(37)16(2)36-14-18-5-4-17(10-21(18)27(36)38)25-22(29)12-32-28(35-25)34-19-6-8-40-9-7-19/h4-5,10-13,15-16,19H,6-9,14H2,1-3H3,(H,33,37)(H,32,34,35)/t15-,16-/m1/s1
InChIKeyOOGAVBMWERTPNH-HZPDHXFCSA-N
XLogP4.15
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.04
LogP ≤ 54.15
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-(5-fluoro-2-methoxy-4-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]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(5-fluoro-2-methoxy-4-pyridinyl)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-(5-fluoro-2-methoxy-4-pyridinyl)ethyl]propanamide (CID 137478587) is (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(5-fluoro-2-methoxy-4-pyridinyl)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-(5-fluoro-2-methoxy-4-pyridinyl)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-(5-fluoro-2-methoxy-4-pyridinyl)ethyl]propanamide is COc1cc([C@@H](C)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c(F)cn1.
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-(5-fluoro-2-methoxy-4-pyridinyl)ethyl]propanamide?
The InChIKey is OOGAVBMWERTPNH-HZPDHXFCSA-N. The full InChI is InChI=1S/C28H30ClFN6O4/c1-15(20-11-24(39-3)31-13-23(20)30)33-26(37)16(2)36-14-18-5-4-17(10-21(18)27(36)38)25-22(29)12-32-28(35-25)34-19-6-8-40-9-7-19/h4-5,10-13,15-16,19H,6-9,14H2,1-3H3,(H,33,37)(H,32,34,35)/t15-,16-/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-(5-fluoro-2-methoxy-4-pyridinyl)ethyl]propanamide?
(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(5-fluoro-2-methoxy-4-pyridinyl)ethyl]propanamide has a molecular weight of 569.04 g/mol, XLogP of 4.15, 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-(5-fluoro-2-methoxy-4-pyridinyl)ethyl]propanamide is sourced from PubChem (CID 137478587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).