(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide

C27H30ClFN6O5 — CID 155351478

IUPAC(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
SMILESCOc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3cc(-c4nc(NC5CCOCC5)ncc4Cl)cn3C2=O)c1
InChIInChI=1S/C27H30ClFN6O5/c1-15(25(37)32-23(14-36)16-7-18(29)10-21(9-16)39-2)34-13-20-8-17(12-35(20)27(34)38)24-22(28)11-30-26(33-24)31-19-3-5-40-6-4-19/h7-12,15,19,23,36H,3-6,13-14H2,1-2H3,(H,32,37)(H,30,31,33)/t15-,23-/m1/s1
InChIKeyOIVGDQCUQJDJIC-IQMFZBJNSA-N
MW573.03 g/mol
LogP3.36
Rot. Bonds9

About (2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide

(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide (PubChem CID 155351478) has the molecular formula C27H30ClFN6O5 and a molecular weight of 573.03 g/mol. Its IUPAC name is (2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
PubChem CID155351478
Molecular FormulaC27H30ClFN6O5
Molecular Weight573.03 g/mol
Exact Mass572.20
IUPAC Name(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
SMILESCOc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3cc(-c4nc(NC5CCOCC5)ncc4Cl)cn3C2=O)c1
InChIInChI=1S/C27H30ClFN6O5/c1-15(25(37)32-23(14-36)16-7-18(29)10-21(9-16)39-2)34-13-20-8-17(12-35(20)27(34)38)24-22(28)11-30-26(33-24)31-19-3-5-40-6-4-19/h7-12,15,19,23,36H,3-6,13-14H2,1-2H3,(H,32,37)(H,30,31,33)/t15-,23-/m1/s1
InChIKeyOIVGDQCUQJDJIC-IQMFZBJNSA-N
XLogP3.36
TPSA130.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.03
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
The IUPAC name of (2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide (CID 155351478) is (2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide.
What is the SMILES notation for (2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
The canonical SMILES for (2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide is COc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3cc(-c4nc(NC5CCOCC5)ncc4Cl)cn3C2=O)c1.
What is the InChIKey of (2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
The InChIKey is OIVGDQCUQJDJIC-IQMFZBJNSA-N. The full InChI is InChI=1S/C27H30ClFN6O5/c1-15(25(37)32-23(14-36)16-7-18(29)10-21(9-16)39-2)34-13-20-8-17(12-35(20)27(34)38)24-22(28)11-30-26(33-24)31-19-3-5-40-6-4-19/h7-12,15,19,23,36H,3-6,13-14H2,1-2H3,(H,32,37)(H,30,31,33)/t15-,23-/m1/s1.
What are the key properties of (2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide has a molecular weight of 573.03 g/mol, XLogP of 3.36, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide is sourced from PubChem (CID 155351478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).