[2-[[(3R)-7-[5-chloro-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-4-pyridinyl]-3-(methoxymethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorophenyl]methanol

C28H29ClFN5O3S — CID 175789860

IUPAC[2-[[(3R)-7-[5-chloro-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-4-pyridinyl]-3-(methoxymethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorophenyl]methanol
SMILESCOC[C@H]1Cn2cc(-c3cc(Nc4nc5c(s4)COCC5)ncc3Cl)cc2CN1Cc1cc(F)ccc1CO
InChIInChI=1S/C28H29ClFN5O3S/c1-37-15-22-13-34-11-19(7-21(34)12-35(22)10-18-6-20(30)3-2-17(18)14-36)23-8-27(31-9-24(23)29)33-28-32-25-4-5-38-16-26(25)39-28/h2-3,6-9,11,22,36H,4-5,10,12-16H2,1H3,(H,31,32,33)/t22-/m1/s1
InChIKeyIFZIMXDQJPIOTB-JOCHJYFZSA-N
MW570.09 g/mol
LogP5.14
Rot. Bonds8

About [2-[[(3R)-7-[5-chloro-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-4-pyridinyl]-3-(methoxymethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorophenyl]methanol

[2-[[(3R)-7-[5-chloro-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-4-pyridinyl]-3-(methoxymethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorophenyl]methanol (PubChem CID 175789860) has the molecular formula C28H29ClFN5O3S and a molecular weight of 570.09 g/mol. Its IUPAC name is [2-[[(3R)-7-[5-chloro-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-4-pyridinyl]-3-(methoxymethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorophenyl]methanol.

Molecular Properties

Compound Name[2-[[(3R)-7-[5-chloro-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-4-pyridinyl]-3-(methoxymethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorophenyl]methanol
PubChem CID175789860
Molecular FormulaC28H29ClFN5O3S
Molecular Weight570.09 g/mol
Exact Mass569.17
IUPAC Name[2-[[(3R)-7-[5-chloro-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-4-pyridinyl]-3-(methoxymethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorophenyl]methanol
SMILESCOC[C@H]1Cn2cc(-c3cc(Nc4nc5c(s4)COCC5)ncc3Cl)cc2CN1Cc1cc(F)ccc1CO
InChIInChI=1S/C28H29ClFN5O3S/c1-37-15-22-13-34-11-19(7-21(34)12-35(22)10-18-6-20(30)3-2-17(18)14-36)23-8-27(31-9-24(23)29)33-28-32-25-4-5-38-16-26(25)39-28/h2-3,6-9,11,22,36H,4-5,10,12-16H2,1H3,(H,31,32,33)/t22-/m1/s1
InChIKeyIFZIMXDQJPIOTB-JOCHJYFZSA-N
XLogP5.14
TPSA84.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.09
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [2-[[(3R)-7-[5-chloro-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-4-pyridinyl]-3-(methoxymethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorophenyl]methanol with MolForge

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Related Compounds

[2-[[(3R)-7-[5-chloro-2-(1,2-oxazol-5-ylamino)-4-pyridinyl]-3-(methoxymethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorophenyl]methanol
CID 156654052
(3R)-7-[5-chloro-2-[(5-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 146270290
(3R)-7-[5-chloro-2-[(2,5-dimethylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 153371872
(3R)-7-[5-chloro-2-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-4-pyridinyl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 146270294
(6R)-2-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-7-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-6-(methoxymethyl)-5,6-dihydroimidazo[1,2-a]pyrazin-8-one
CID 146270192
(3R)-7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 153371850
7-[5-chloro-2-(ethylamino)pyrimidin-4-yl]-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 146270472
8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[4-fluoro-2-(hydroxymethyl)phenyl]methyl]spiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-oxetane]-1-one
CID 146270413
7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[4,5-difluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)pyrrolo[1,2-a]pyrazin-1-one
CID 167179327
7-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-2-[[4,5-difluoro-2-(hydroxymethyl)phenyl]methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 146270496
(5R)-6-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-5-(methoxymethyl)-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
CID 167270603
5-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-amine
CID 25106370

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-7-[5-chloro-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-4-pyridinyl]-3-(methoxymethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorophenyl]methanol?
The IUPAC name of [2-[[(3R)-7-[5-chloro-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-4-pyridinyl]-3-(methoxymethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorophenyl]methanol (CID 175789860) is [2-[[(3R)-7-[5-chloro-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-4-pyridinyl]-3-(methoxymethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorophenyl]methanol.
What is the SMILES notation for [2-[[(3R)-7-[5-chloro-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-4-pyridinyl]-3-(methoxymethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorophenyl]methanol?
The canonical SMILES for [2-[[(3R)-7-[5-chloro-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-4-pyridinyl]-3-(methoxymethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorophenyl]methanol is COC[C@H]1Cn2cc(-c3cc(Nc4nc5c(s4)COCC5)ncc3Cl)cc2CN1Cc1cc(F)ccc1CO.
What is the InChIKey of [2-[[(3R)-7-[5-chloro-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-4-pyridinyl]-3-(methoxymethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorophenyl]methanol?
The InChIKey is IFZIMXDQJPIOTB-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H29ClFN5O3S/c1-37-15-22-13-34-11-19(7-21(34)12-35(22)10-18-6-20(30)3-2-17(18)14-36)23-8-27(31-9-24(23)29)33-28-32-25-4-5-38-16-26(25)39-28/h2-3,6-9,11,22,36H,4-5,10,12-16H2,1H3,(H,31,32,33)/t22-/m1/s1.
What are the key properties of [2-[[(3R)-7-[5-chloro-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-4-pyridinyl]-3-(methoxymethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorophenyl]methanol?
[2-[[(3R)-7-[5-chloro-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-4-pyridinyl]-3-(methoxymethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorophenyl]methanol has a molecular weight of 570.09 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-7-[5-chloro-2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-4-pyridinyl]-3-(methoxymethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorophenyl]methanol is sourced from PubChem (CID 175789860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).