(1S,5R)-3-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C19H29N5O2 — CID 70717312

IUPAC(1S,5R)-3-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCC(C)Oc1cc(N2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3=O)nc(N)n1
InChIInChI=1S/C19H29N5O2/c1-12(2)26-17-8-16(21-19(20)22-17)23-10-14-6-7-15(11-23)24(18(14)25)9-13-4-3-5-13/h8,12-15H,3-7,9-11H2,1-2H3,(H2,20,21,22)/t14-,15+/m0/s1
InChIKeyTVCZGWYWFNJDFO-LSDHHAIUSA-N
MW359.47 g/mol
LogP2.07
Rot. Bonds5

About (1S,5R)-3-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-3-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70717312) has the molecular formula C19H29N5O2 and a molecular weight of 359.47 g/mol. Its IUPAC name is (1S,5R)-3-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-3-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID70717312
Molecular FormulaC19H29N5O2
Molecular Weight359.47 g/mol
Exact Mass359.23
IUPAC Name(1S,5R)-3-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCC(C)Oc1cc(N2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3=O)nc(N)n1
InChIInChI=1S/C19H29N5O2/c1-12(2)26-17-8-16(21-19(20)22-17)23-10-14-6-7-15(11-23)24(18(14)25)9-13-4-3-5-13/h8,12-15H,3-7,9-11H2,1-2H3,(H2,20,21,22)/t14-,15+/m0/s1
InChIKeyTVCZGWYWFNJDFO-LSDHHAIUSA-N
XLogP2.07
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-3-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 70717312) is (1S,5R)-3-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-3-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-3-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is CC(C)Oc1cc(N2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3=O)nc(N)n1.
What is the InChIKey of (1S,5R)-3-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is TVCZGWYWFNJDFO-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H29N5O2/c1-12(2)26-17-8-16(21-19(20)22-17)23-10-14-6-7-15(11-23)24(18(14)25)9-13-4-3-5-13/h8,12-15H,3-7,9-11H2,1-2H3,(H2,20,21,22)/t14-,15+/m0/s1.
What are the key properties of (1S,5R)-3-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-3-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 359.47 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70717312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).