cyclopropyl-[(1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

C18H23N7O — CID 155558729

IUPACcyclopropyl-[(1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESCn1cc(Nc2nccc(N3C[C@H]4CC[C@H](C3)N4C(=O)C3CC3)n2)cn1
InChIInChI=1S/C18H23N7O/c1-23-9-13(8-20-23)21-18-19-7-6-16(22-18)24-10-14-4-5-15(11-24)25(14)17(26)12-2-3-12/h6-9,12,14-15H,2-5,10-11H2,1H3,(H,19,21,22)/t14-,15-/m1/s1
InChIKeyNFDUKDPMYWCESJ-HUUCEWRRSA-N
MW353.43 g/mol
LogP1.54
Rot. Bonds4

About cyclopropyl-[(1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

cyclopropyl-[(1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 155558729) has the molecular formula C18H23N7O and a molecular weight of 353.43 g/mol. Its IUPAC name is cyclopropyl-[(1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID155558729
Molecular FormulaC18H23N7O
Molecular Weight353.43 g/mol
Exact Mass353.20
IUPAC Namecyclopropyl-[(1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESCn1cc(Nc2nccc(N3C[C@H]4CC[C@H](C3)N4C(=O)C3CC3)n2)cn1
InChIInChI=1S/C18H23N7O/c1-23-9-13(8-20-23)21-18-19-7-6-16(22-18)24-10-14-4-5-15(11-24)25(14)17(26)12-2-3-12/h6-9,12,14-15H,2-5,10-11H2,1H3,(H,19,21,22)/t14-,15-/m1/s1
InChIKeyNFDUKDPMYWCESJ-HUUCEWRRSA-N
XLogP1.54
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze cyclopropyl-[(1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone with MolForge

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Related Compounds

[(1R,2R)-2-fluorocyclopropyl]-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 118878266
(2,2-difluorocyclopropyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;ethane
CID 162429123
(1-fluorocyclopropyl)-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 118878271
(1R,5R)-N-(cyanomethyl)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 155542578
cyclopropyl-[3-[2-(1,2-thiazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 135248233
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
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-[(1R,5S)-8-[[(2S)-2-methylcyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 129167981
[(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 162426366
2-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-oxazole-5-carbonitrile
CID 118878095
1,1-difluorocyclopropane;3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde;molecular hydrogen
CID 155716584
[(1S)-2,2-difluorocyclopropyl]-[(1R,5S)-3-[2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 162426367

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of 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) is cyclopropyl-[(1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for cyclopropyl-[(1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for cyclopropyl-[(1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is Cn1cc(Nc2nccc(N3C[C@H]4CC[C@H](C3)N4C(=O)C3CC3)n2)cn1.
What is the InChIKey of cyclopropyl-[(1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is NFDUKDPMYWCESJ-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H23N7O/c1-23-9-13(8-20-23)21-18-19-7-6-16(22-18)24-10-14-4-5-15(11-24)25(14)17(26)12-2-3-12/h6-9,12,14-15H,2-5,10-11H2,1H3,(H,19,21,22)/t14-,15-/m1/s1.
What are the key properties of cyclopropyl-[(1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
cyclopropyl-[(1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 353.43 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 155558729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).