1-[[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]cyclopropane-1-carbonitrile

C18H22N8 — CID 118878264

IUPAC1-[[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]cyclopropane-1-carbonitrile
SMILESN#CC1(CN2[C@@H]3CC[C@H]2CN(c2ccnc(Nc4cn[nH]c4)n2)C3)CC1
InChIInChI=1S/C18H22N8/c19-11-18(4-5-18)12-26-14-1-2-15(26)10-25(9-14)16-3-6-20-17(24-16)23-13-7-21-22-8-13/h3,6-8,14-15H,1-2,4-5,9-10,12H2,(H,21,22)(H,20,23,24)/t14-,15+
InChIKeyCWFZISZFDCTJJR-GASCZTMLSA-N
MW350.43 g/mol
LogP1.90
Rot. Bonds5

About 1-[[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]cyclopropane-1-carbonitrile

1-[[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]cyclopropane-1-carbonitrile (PubChem CID 118878264) has the molecular formula C18H22N8 and a molecular weight of 350.43 g/mol. Its IUPAC name is 1-[[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]cyclopropane-1-carbonitrile
PubChem CID118878264
Molecular FormulaC18H22N8
Molecular Weight350.43 g/mol
Exact Mass350.20
IUPAC Name1-[[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]cyclopropane-1-carbonitrile
SMILESN#CC1(CN2[C@@H]3CC[C@H]2CN(c2ccnc(Nc4cn[nH]c4)n2)C3)CC1
InChIInChI=1S/C18H22N8/c19-11-18(4-5-18)12-26-14-1-2-15(26)10-25(9-14)16-3-6-20-17(24-16)23-13-7-21-22-8-13/h3,6-8,14-15H,1-2,4-5,9-10,12H2,(H,21,22)(H,20,23,24)/t14-,15+
InChIKeyCWFZISZFDCTJJR-GASCZTMLSA-N
XLogP1.90
TPSA96.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]cyclopropane-1-carbonitrile (CID 118878264) is 1-[[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]cyclopropane-1-carbonitrile is N#CC1(CN2[C@@H]3CC[C@H]2CN(c2ccnc(Nc4cn[nH]c4)n2)C3)CC1.
What is the InChIKey of 1-[[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]cyclopropane-1-carbonitrile?
The InChIKey is CWFZISZFDCTJJR-GASCZTMLSA-N. The full InChI is InChI=1S/C18H22N8/c19-11-18(4-5-18)12-26-14-1-2-15(26)10-25(9-14)16-3-6-20-17(24-16)23-13-7-21-22-8-13/h3,6-8,14-15H,1-2,4-5,9-10,12H2,(H,21,22)(H,20,23,24)/t14-,15+.
What are the key properties of 1-[[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]cyclopropane-1-carbonitrile?
1-[[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]cyclopropane-1-carbonitrile has a molecular weight of 350.43 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,5R)-3-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 118878264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).