(1R,5R)-N-ethyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide

C17H24N8O — CID 155541097

IUPAC(1R,5R)-N-ethyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
SMILESCCNC(=O)N1[C@@H]2CC[C@@H]1CN(c1ccnc(Nc3cnn(C)c3)n1)C2
InChIInChI=1S/C17H24N8O/c1-3-18-17(26)25-13-4-5-14(25)11-24(10-13)15-6-7-19-16(22-15)21-12-8-20-23(2)9-12/h6-9,13-14H,3-5,10-11H2,1-2H3,(H,18,26)(H,19,21,22)/t13-,14-/m1/s1
InChIKeyLUQKXAUEQLCNBP-ZIAGYGMSSA-N
MW356.43 g/mol
LogP1.34
Rot. Bonds4

About (1R,5R)-N-ethyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide

(1R,5R)-N-ethyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 155541097) has the molecular formula C17H24N8O and a molecular weight of 356.43 g/mol. Its IUPAC name is (1R,5R)-N-ethyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name(1R,5R)-N-ethyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
PubChem CID155541097
Molecular FormulaC17H24N8O
Molecular Weight356.43 g/mol
Exact Mass356.21
IUPAC Name(1R,5R)-N-ethyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
SMILESCCNC(=O)N1[C@@H]2CC[C@@H]1CN(c1ccnc(Nc3cnn(C)c3)n1)C2
InChIInChI=1S/C17H24N8O/c1-3-18-17(26)25-13-4-5-14(25)11-24(10-13)15-6-7-19-16(22-15)21-12-8-20-23(2)9-12/h6-9,13-14H,3-5,10-11H2,1-2H3,(H,18,26)(H,19,21,22)/t13-,14-/m1/s1
InChIKeyLUQKXAUEQLCNBP-ZIAGYGMSSA-N
XLogP1.34
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-N-ethyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of (1R,5R)-N-ethyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide (CID 155541097) is (1R,5R)-N-ethyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for (1R,5R)-N-ethyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for (1R,5R)-N-ethyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide is CCNC(=O)N1[C@@H]2CC[C@@H]1CN(c1ccnc(Nc3cnn(C)c3)n1)C2.
What is the InChIKey of (1R,5R)-N-ethyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is LUQKXAUEQLCNBP-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H24N8O/c1-3-18-17(26)25-13-4-5-14(25)11-24(10-13)15-6-7-19-16(22-15)21-12-8-20-23(2)9-12/h6-9,13-14H,3-5,10-11H2,1-2H3,(H,18,26)(H,19,21,22)/t13-,14-/m1/s1.
What are the key properties of (1R,5R)-N-ethyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
(1R,5R)-N-ethyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 356.43 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-N-ethyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 155541097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).