[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-4,5-dihydropyrimidin-6-yl]methanol

C19H18ClFN6O — CID 88944371

IUPAC[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-4,5-dihydropyrimidin-6-yl]methanol
SMILESC[C@H](NC1CC(CO)=NC(c2c[nH]c3ncc(Cl)nc23)=N1)c1ccc(F)cc1
InChIInChI=1S/C19H18ClFN6O/c1-10(11-2-4-12(21)5-3-11)24-16-6-13(9-28)25-18(27-16)14-7-22-19-17(14)26-15(20)8-23-19/h2-5,7-8,10,16,24,28H,6,9H2,1H3,(H,22,23)/t10-,16?/m0/s1
InChIKeyFXYOZBAYLXZZDH-VQVVDHBBSA-N
MW400.85 g/mol
LogP3.01
Rot. Bonds5

About [2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-4,5-dihydropyrimidin-6-yl]methanol

[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-4,5-dihydropyrimidin-6-yl]methanol (PubChem CID 88944371) has the molecular formula C19H18ClFN6O and a molecular weight of 400.85 g/mol. Its IUPAC name is [2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-4,5-dihydropyrimidin-6-yl]methanol.

Molecular Properties

Compound Name[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-4,5-dihydropyrimidin-6-yl]methanol
PubChem CID88944371
Molecular FormulaC19H18ClFN6O
Molecular Weight400.85 g/mol
Exact Mass400.12
IUPAC Name[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-4,5-dihydropyrimidin-6-yl]methanol
SMILESC[C@H](NC1CC(CO)=NC(c2c[nH]c3ncc(Cl)nc23)=N1)c1ccc(F)cc1
InChIInChI=1S/C19H18ClFN6O/c1-10(11-2-4-12(21)5-3-11)24-16-6-13(9-28)25-18(27-16)14-7-22-19-17(14)26-15(20)8-23-19/h2-5,7-8,10,16,24,28H,6,9H2,1H3,(H,22,23)/t10-,16?/m0/s1
InChIKeyFXYOZBAYLXZZDH-VQVVDHBBSA-N
XLogP3.01
TPSA98.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.85
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-4,5-dihydropyrimidin-6-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-4,5-dihydropyrimidin-6-yl]methanol?
The IUPAC name of [2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-4,5-dihydropyrimidin-6-yl]methanol (CID 88944371) is [2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-4,5-dihydropyrimidin-6-yl]methanol.
What is the SMILES notation for [2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-4,5-dihydropyrimidin-6-yl]methanol?
The canonical SMILES for [2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-4,5-dihydropyrimidin-6-yl]methanol is C[C@H](NC1CC(CO)=NC(c2c[nH]c3ncc(Cl)nc23)=N1)c1ccc(F)cc1.
What is the InChIKey of [2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-4,5-dihydropyrimidin-6-yl]methanol?
The InChIKey is FXYOZBAYLXZZDH-VQVVDHBBSA-N. The full InChI is InChI=1S/C19H18ClFN6O/c1-10(11-2-4-12(21)5-3-11)24-16-6-13(9-28)25-18(27-16)14-7-22-19-17(14)26-15(20)8-23-19/h2-5,7-8,10,16,24,28H,6,9H2,1H3,(H,22,23)/t10-,16?/m0/s1.
What are the key properties of [2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-4,5-dihydropyrimidin-6-yl]methanol?
[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-4,5-dihydropyrimidin-6-yl]methanol has a molecular weight of 400.85 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-4,5-dihydropyrimidin-6-yl]methanol is sourced from PubChem (CID 88944371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).