N-(1-methylpyrazol-4-yl)-4-[(1S,5R)-8-(1,2-oxazol-4-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-amine

C18H22N8O — CID 118878223

IUPACN-(1-methylpyrazol-4-yl)-4-[(1S,5R)-8-(1,2-oxazol-4-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-amine
SMILESCn1cc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4Cc3cnoc3)n2)cn1
InChIInChI=1S/C18H22N8O/c1-24-9-14(7-20-24)22-18-19-5-4-17(23-18)25-10-15-2-3-16(11-25)26(15)8-13-6-21-27-12-13/h4-7,9,12,15-16H,2-3,8,10-11H2,1H3,(H,19,22,23)/t15-,16+
InChIKeyCFJPJHNMCCTOCJ-IYBDPMFKSA-N
MW366.43 g/mol
LogP1.79
Rot. Bonds5

About N-(1-methylpyrazol-4-yl)-4-[(1S,5R)-8-(1,2-oxazol-4-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-amine

N-(1-methylpyrazol-4-yl)-4-[(1S,5R)-8-(1,2-oxazol-4-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-amine (PubChem CID 118878223) has the molecular formula C18H22N8O and a molecular weight of 366.43 g/mol. Its IUPAC name is N-(1-methylpyrazol-4-yl)-4-[(1S,5R)-8-(1,2-oxazol-4-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(1-methylpyrazol-4-yl)-4-[(1S,5R)-8-(1,2-oxazol-4-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-amine
PubChem CID118878223
Molecular FormulaC18H22N8O
Molecular Weight366.43 g/mol
Exact Mass366.19
IUPAC NameN-(1-methylpyrazol-4-yl)-4-[(1S,5R)-8-(1,2-oxazol-4-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-amine
SMILESCn1cc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4Cc3cnoc3)n2)cn1
InChIInChI=1S/C18H22N8O/c1-24-9-14(7-20-24)22-18-19-5-4-17(23-18)25-10-15-2-3-16(11-25)26(15)8-13-6-21-27-12-13/h4-7,9,12,15-16H,2-3,8,10-11H2,1H3,(H,19,22,23)/t15-,16+
InChIKeyCFJPJHNMCCTOCJ-IYBDPMFKSA-N
XLogP1.79
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(1-methylpyrazol-4-yl)-4-[(1S,5R)-8-(1,2-oxazol-4-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylpyrazol-4-yl)-4-[(1S,5R)-8-(1,2-oxazol-4-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-amine?
The IUPAC name of N-(1-methylpyrazol-4-yl)-4-[(1S,5R)-8-(1,2-oxazol-4-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-amine (CID 118878223) is N-(1-methylpyrazol-4-yl)-4-[(1S,5R)-8-(1,2-oxazol-4-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-amine.
What is the SMILES notation for N-(1-methylpyrazol-4-yl)-4-[(1S,5R)-8-(1,2-oxazol-4-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-amine?
The canonical SMILES for N-(1-methylpyrazol-4-yl)-4-[(1S,5R)-8-(1,2-oxazol-4-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-amine is Cn1cc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4Cc3cnoc3)n2)cn1.
What is the InChIKey of N-(1-methylpyrazol-4-yl)-4-[(1S,5R)-8-(1,2-oxazol-4-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-amine?
The InChIKey is CFJPJHNMCCTOCJ-IYBDPMFKSA-N. The full InChI is InChI=1S/C18H22N8O/c1-24-9-14(7-20-24)22-18-19-5-4-17(23-18)25-10-15-2-3-16(11-25)26(15)8-13-6-21-27-12-13/h4-7,9,12,15-16H,2-3,8,10-11H2,1H3,(H,19,22,23)/t15-,16+.
What are the key properties of N-(1-methylpyrazol-4-yl)-4-[(1S,5R)-8-(1,2-oxazol-4-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-amine?
N-(1-methylpyrazol-4-yl)-4-[(1S,5R)-8-(1,2-oxazol-4-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-amine has a molecular weight of 366.43 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpyrazol-4-yl)-4-[(1S,5R)-8-(1,2-oxazol-4-ylmethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 118878223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).