[1-[6-[1-(3-chloro-4-fluorophenyl)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol

C17H20ClFN4O — CID 133298672

IUPAC[1-[6-[1-(3-chloro-4-fluorophenyl)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
SMILESCC(Nc1cc(N2CCCC2CO)ncn1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H20ClFN4O/c1-11(12-4-5-15(19)14(18)7-12)22-16-8-17(21-10-20-16)23-6-2-3-13(23)9-24/h4-5,7-8,10-11,13,24H,2-3,6,9H2,1H3,(H,20,21,22)
InChIKeySZFYZIAKSRVUSQ-UHFFFAOYSA-N
MW350.83 g/mol
LogP3.40
Rot. Bonds5

About [1-[6-[1-(3-chloro-4-fluorophenyl)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol

[1-[6-[1-(3-chloro-4-fluorophenyl)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 133298672) has the molecular formula C17H20ClFN4O and a molecular weight of 350.83 g/mol. Its IUPAC name is [1-[6-[1-(3-chloro-4-fluorophenyl)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[6-[1-(3-chloro-4-fluorophenyl)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
PubChem CID133298672
Molecular FormulaC17H20ClFN4O
Molecular Weight350.83 g/mol
Exact Mass350.13
IUPAC Name[1-[6-[1-(3-chloro-4-fluorophenyl)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
SMILESCC(Nc1cc(N2CCCC2CO)ncn1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H20ClFN4O/c1-11(12-4-5-15(19)14(18)7-12)22-16-8-17(21-10-20-16)23-6-2-3-13(23)9-24/h4-5,7-8,10-11,13,24H,2-3,6,9H2,1H3,(H,20,21,22)
InChIKeySZFYZIAKSRVUSQ-UHFFFAOYSA-N
XLogP3.40
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chloro-3-fluorophenyl)-2-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethanol
CID 133411946
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[(2S)-1-[6-[[(1R)-1-(2,5-dimethylfuran-3-yl)ethyl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
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CID 133434749
[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol
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(2S)-2-[[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid
CID 122049394
[1-[6-[1-(3-fluoro-4-methylphenyl)ethylamino]pyrimidin-4-yl]piperidin-3-yl]methanol
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N-(3-chloro-4-fluorophenyl)-6-(2-ethylpiperidin-1-yl)pyrimidin-4-amine
CID 112864331
[1-[6-[[(3-fluorophenyl)-pyridin-2-ylmethyl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
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[1-[6-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133431188
[(2R)-1-[6-[[(1S,2R)-2-methylcyclopropyl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 95764095
[(2R)-1-[6-[2-(4-methoxyphenoxy)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
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Frequently Asked Questions

What is the IUPAC name of [1-[6-[1-(3-chloro-4-fluorophenyl)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [1-[6-[1-(3-chloro-4-fluorophenyl)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (CID 133298672) is [1-[6-[1-(3-chloro-4-fluorophenyl)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-[6-[1-(3-chloro-4-fluorophenyl)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [1-[6-[1-(3-chloro-4-fluorophenyl)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is CC(Nc1cc(N2CCCC2CO)ncn1)c1ccc(F)c(Cl)c1.
What is the InChIKey of [1-[6-[1-(3-chloro-4-fluorophenyl)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The InChIKey is SZFYZIAKSRVUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN4O/c1-11(12-4-5-15(19)14(18)7-12)22-16-8-17(21-10-20-16)23-6-2-3-13(23)9-24/h4-5,7-8,10-11,13,24H,2-3,6,9H2,1H3,(H,20,21,22).
What are the key properties of [1-[6-[1-(3-chloro-4-fluorophenyl)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
[1-[6-[1-(3-chloro-4-fluorophenyl)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 350.83 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[1-(3-chloro-4-fluorophenyl)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 133298672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).