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

C27H32ClFN6O5 — CID 167011183

IUPAC(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-hydroxy-1,3-dihydropyrrolo[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)cn3C2O)c1
InChIInChI=1S/C27H32ClFN6O5/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/h7-12,15,19,23,27,36,38H,3-6,13-14H2,1-2H3,(H,32,37)(H,30,31,33)/t15-,23-,27?/m1/s1
InChIKeyHGTJLVMOQPKTPS-VJEPESQDSA-N
MW575.04 g/mol
LogP2.84
Rot. Bonds9

About (2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-hydroxy-1,3-dihydropyrrolo[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-hydroxy-1,3-dihydropyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide (PubChem CID 167011183) has the molecular formula C27H32ClFN6O5 and a molecular weight of 575.04 g/mol. Its IUPAC name is (2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-hydroxy-1,3-dihydropyrrolo[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-hydroxy-1,3-dihydropyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
PubChem CID167011183
Molecular FormulaC27H32ClFN6O5
Molecular Weight575.04 g/mol
Exact Mass574.21
IUPAC Name(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-hydroxy-1,3-dihydropyrrolo[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)cn3C2O)c1
InChIInChI=1S/C27H32ClFN6O5/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/h7-12,15,19,23,27,36,38H,3-6,13-14H2,1-2H3,(H,32,37)(H,30,31,33)/t15-,23-,27?/m1/s1
InChIKeyHGTJLVMOQPKTPS-VJEPESQDSA-N
XLogP2.84
TPSA134.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.04
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-hydroxy-1,3-dihydropyrrolo[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-hydroxy-1,3-dihydropyrrolo[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-hydroxy-1,3-dihydropyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide (CID 167011183) is (2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-hydroxy-1,3-dihydropyrrolo[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-hydroxy-1,3-dihydropyrrolo[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-hydroxy-1,3-dihydropyrrolo[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)cn3C2O)c1.
What is the InChIKey of (2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-hydroxy-1,3-dihydropyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
The InChIKey is HGTJLVMOQPKTPS-VJEPESQDSA-N. The full InChI is InChI=1S/C27H32ClFN6O5/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/h7-12,15,19,23,27,36,38H,3-6,13-14H2,1-2H3,(H,32,37)(H,30,31,33)/t15-,23-,27?/m1/s1.
What are the key properties of (2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-hydroxy-1,3-dihydropyrrolo[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-hydroxy-1,3-dihydropyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide has a molecular weight of 575.04 g/mol, XLogP of 2.84, 9 rotatable bonds, 4 hydrogen bond donors, and 10 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-hydroxy-1,3-dihydropyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide is sourced from PubChem (CID 167011183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).