2-[5-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-2-pyridinyl]propan-1-ol;hydrochloride

C18H25ClN6O — CID 118878058

IUPAC2-[5-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-2-pyridinyl]propan-1-ol;hydrochloride
SMILESCC(CO)c1ccc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4)n2)cn1.Cl
InChIInChI=1S/C18H24N6O.ClH/c1-12(11-25)16-5-4-13(8-20-16)22-18-19-7-6-17(23-18)24-9-14-2-3-15(10-24)21-14;/h4-8,12,14-15,21,25H,2-3,9-11H2,1H3,(H,19,22,23);1H/t12?,14-,15+;
InChIKeyWVQCZJHBKXXVBP-UTDYCUMQSA-N
MW376.89 g/mol
LogP2.07
Rot. Bonds5

About 2-[5-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-2-pyridinyl]propan-1-ol;hydrochloride

2-[5-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-2-pyridinyl]propan-1-ol;hydrochloride (PubChem CID 118878058) has the molecular formula C18H25ClN6O and a molecular weight of 376.89 g/mol. Its IUPAC name is 2-[5-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-2-pyridinyl]propan-1-ol;hydrochloride.

Molecular Properties

Compound Name2-[5-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-2-pyridinyl]propan-1-ol;hydrochloride
PubChem CID118878058
Molecular FormulaC18H25ClN6O
Molecular Weight376.89 g/mol
Exact Mass376.18
IUPAC Name2-[5-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-2-pyridinyl]propan-1-ol;hydrochloride
SMILESCC(CO)c1ccc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4)n2)cn1.Cl
InChIInChI=1S/C18H24N6O.ClH/c1-12(11-25)16-5-4-13(8-20-16)22-18-19-7-6-17(23-18)24-9-14-2-3-15(10-24)21-14;/h4-8,12,14-15,21,25H,2-3,9-11H2,1H3,(H,19,22,23);1H/t12?,14-,15+;
InChIKeyWVQCZJHBKXXVBP-UTDYCUMQSA-N
XLogP2.07
TPSA86.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.89
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[5-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-2-pyridinyl]propan-1-ol;hydrochloride with MolForge

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Related Compounds

4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1,5-dimethylpyridin-1-ium-3-yl)pyrimidin-2-amine;hydrochloride
CID 159993273
[(1S,5R)-3-[2-[[6-[(1S)-1-amino-2-hydroxyethyl]-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(2,2-difluorocyclopropyl)methanone
CID 129167931
5-[[4-[(1R,13S)-2,15-diazabicyclo[11.3.2]octadecan-15-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide;hydrochloride
CID 118879757
4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1H-pyrazol-4-yl)pyrimidin-2-amine
CID 145020346
4-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-propan-2-ylphenyl)pyrimidin-2-amine
CID 112896582
1-[2-(methylamino)pyrimidin-4-yl]pyrrolidine-3,4-diol
CID 106674543
cyclopropyl-[(1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 155558729
5-[[4-[(1S,5R)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide
CID 118878343
4-(4-ethylpiperazin-1-yl)-N-(4-methylphenyl)pyrimidin-2-amine
CID 112888270
1-[2-(3-propan-2-yloxyanilino)pyrimidin-4-yl]piperidine-3-carboxamide
CID 123959112
(5S)-N-ethyl-3-[2-[[5-fluoro-6-(methylcarbamoyl)-3-pyridinyl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 145020327
5-[[4-[(1S,5R)-8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-3-methylpyridine-2-carboxamide
CID 118878303

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-2-pyridinyl]propan-1-ol;hydrochloride?
The IUPAC name of 2-[5-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-2-pyridinyl]propan-1-ol;hydrochloride (CID 118878058) is 2-[5-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-2-pyridinyl]propan-1-ol;hydrochloride.
What is the SMILES notation for 2-[5-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-2-pyridinyl]propan-1-ol;hydrochloride?
The canonical SMILES for 2-[5-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-2-pyridinyl]propan-1-ol;hydrochloride is CC(CO)c1ccc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4)n2)cn1.Cl.
What is the InChIKey of 2-[5-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-2-pyridinyl]propan-1-ol;hydrochloride?
The InChIKey is WVQCZJHBKXXVBP-UTDYCUMQSA-N. The full InChI is InChI=1S/C18H24N6O.ClH/c1-12(11-25)16-5-4-13(8-20-16)22-18-19-7-6-17(23-18)24-9-14-2-3-15(10-24)21-14;/h4-8,12,14-15,21,25H,2-3,9-11H2,1H3,(H,19,22,23);1H/t12?,14-,15+;.
What are the key properties of 2-[5-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-2-pyridinyl]propan-1-ol;hydrochloride?
2-[5-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-2-pyridinyl]propan-1-ol;hydrochloride has a molecular weight of 376.89 g/mol, XLogP of 2.07, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-2-pyridinyl]propan-1-ol;hydrochloride is sourced from PubChem (CID 118878058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).