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

C21H27ClFN5O — CID 133431188

IUPAC[1-[6-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
SMILESCN1CCC(CNc2cc(N3CCCC3CO)ncn2)C1c1ccc(Cl)c(F)c1
InChIInChI=1S/C21H27ClFN5O/c1-27-8-6-15(21(27)14-4-5-17(22)18(23)9-14)11-24-19-10-20(26-13-25-19)28-7-2-3-16(28)12-29/h4-5,9-10,13,15-16,21,29H,2-3,6-8,11-12H2,1H3,(H,24,25,26)
InChIKeyFWVIVUMDAOGAGN-UHFFFAOYSA-N
MW419.93 g/mol
LogP3.34
Rot. Bonds6

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

[1-[6-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 133431188) has the molecular formula C21H27ClFN5O and a molecular weight of 419.93 g/mol. Its IUPAC name is [1-[6-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[6-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
PubChem CID133431188
Molecular FormulaC21H27ClFN5O
Molecular Weight419.93 g/mol
Exact Mass419.19
IUPAC Name[1-[6-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
SMILESCN1CCC(CNc2cc(N3CCCC3CO)ncn2)C1c1ccc(Cl)c(F)c1
InChIInChI=1S/C21H27ClFN5O/c1-27-8-6-15(21(27)14-4-5-17(22)18(23)9-14)11-24-19-10-20(26-13-25-19)28-7-2-3-16(28)12-29/h4-5,9-10,13,15-16,21,29H,2-3,6-8,11-12H2,1H3,(H,24,25,26)
InChIKeyFWVIVUMDAOGAGN-UHFFFAOYSA-N
XLogP3.34
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 133431265
5-bromo-N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]pyrimidin-2-amine
CID 133431261
6-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-N,N-dimethylpyridine-3-carboxamide
CID 133431290
[1-[6-[1-(3-chloro-4-fluorophenyl)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133298672
[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 80795011
[1-[6-[[1-(2-fluorophenyl)cyclopropyl]methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133311452
[1-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133399563
[(2S)-1-[6-[(5-methylthiophen-2-yl)methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 95763977
[(2R)-1-[6-[(5-ethylthiophen-2-yl)methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 95763960
[1-[6-[(1-methylcyclopentyl)methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133293728
[1-[6-[(1-benzylpiperidin-2-yl)methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133299300

Frequently Asked Questions

What is the IUPAC name of [1-[6-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [1-[6-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (CID 133431188) is [1-[6-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-[6-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [1-[6-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is CN1CCC(CNc2cc(N3CCCC3CO)ncn2)C1c1ccc(Cl)c(F)c1.
What is the InChIKey of [1-[6-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The InChIKey is FWVIVUMDAOGAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClFN5O/c1-27-8-6-15(21(27)14-4-5-17(22)18(23)9-14)11-24-19-10-20(26-13-25-19)28-7-2-3-16(28)12-29/h4-5,9-10,13,15-16,21,29H,2-3,6-8,11-12H2,1H3,(H,24,25,26).
What are the key properties of [1-[6-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
[1-[6-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 419.93 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 133431188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).