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

C20H21N9 — CID 138403313

IUPAC4-[(1S,5R)-8-(4-isocyano-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
SMILES[C-]#[N+]c1ccnc(N2[C@@H]3CC[C@H]2CN(c2ccnc(Nc4cnn(C)c4)n2)C3)c1
InChIInChI=1S/C20H21N9/c1-21-14-5-7-22-19(9-14)29-16-3-4-17(29)13-28(12-16)18-6-8-23-20(26-18)25-15-10-24-27(2)11-15/h5-11,16-17H,3-4,12-13H2,2H3,(H,23,25,26)/t16-,17+
InChIKeyWOQWUFALLAUJBJ-CALCHBBNSA-N
MW387.45 g/mol
LogP2.76
Rot. Bonds4

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

4-[(1S,5R)-8-(4-isocyano-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 138403313) has the molecular formula C20H21N9 and a molecular weight of 387.45 g/mol. Its IUPAC name is 4-[(1S,5R)-8-(4-isocyano-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(1S,5R)-8-(4-isocyano-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID138403313
Molecular FormulaC20H21N9
Molecular Weight387.45 g/mol
Exact Mass387.19
IUPAC Name4-[(1S,5R)-8-(4-isocyano-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
SMILES[C-]#[N+]c1ccnc(N2[C@@H]3CC[C@H]2CN(c2ccnc(Nc4cnn(C)c4)n2)C3)c1
InChIInChI=1S/C20H21N9/c1-21-14-5-7-22-19(9-14)29-16-3-4-17(29)13-28(12-16)18-6-8-23-20(26-18)25-15-10-24-27(2)11-15/h5-11,16-17H,3-4,12-13H2,2H3,(H,23,25,26)/t16-,17+
InChIKeyWOQWUFALLAUJBJ-CALCHBBNSA-N
XLogP2.76
TPSA79.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5R)-8-(4-isocyano-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of 4-[(1S,5R)-8-(4-isocyano-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine (CID 138403313) is 4-[(1S,5R)-8-(4-isocyano-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[(1S,5R)-8-(4-isocyano-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[(1S,5R)-8-(4-isocyano-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine is [C-]#[N+]c1ccnc(N2[C@@H]3CC[C@H]2CN(c2ccnc(Nc4cnn(C)c4)n2)C3)c1.
What is the InChIKey of 4-[(1S,5R)-8-(4-isocyano-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is WOQWUFALLAUJBJ-CALCHBBNSA-N. The full InChI is InChI=1S/C20H21N9/c1-21-14-5-7-22-19(9-14)29-16-3-4-17(29)13-28(12-16)18-6-8-23-20(26-18)25-15-10-24-27(2)11-15/h5-11,16-17H,3-4,12-13H2,2H3,(H,23,25,26)/t16-,17+.
What are the key properties of 4-[(1S,5R)-8-(4-isocyano-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
4-[(1S,5R)-8-(4-isocyano-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 387.45 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,5R)-8-(4-isocyano-2-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 138403313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).