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

C19H24N8O — CID 138403312

IUPAC4-[(1R,5S)-8-[3-(isocyanomethyl)oxetan-3-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
SMILES[C-]#[N+]CC1(N2[C@@H]3CC[C@H]2CN(c2ccnc(Nc4cnn(C)c4)n2)C3)COC1
InChIInChI=1S/C19H24N8O/c1-20-11-19(12-28-13-19)27-15-3-4-16(27)10-26(9-15)17-5-6-21-18(24-17)23-14-7-22-25(2)8-14/h5-8,15-16H,3-4,9-13H2,2H3,(H,21,23,24)/t15-,16+
InChIKeyNQIYCPXYXPJALN-IYBDPMFKSA-N
MW380.46 g/mol
LogP1.29
Rot. Bonds5

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

4-[(1R,5S)-8-[3-(isocyanomethyl)oxetan-3-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 138403312) has the molecular formula C19H24N8O and a molecular weight of 380.46 g/mol. Its IUPAC name is 4-[(1R,5S)-8-[3-(isocyanomethyl)oxetan-3-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(1R,5S)-8-[3-(isocyanomethyl)oxetan-3-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID138403312
Molecular FormulaC19H24N8O
Molecular Weight380.46 g/mol
Exact Mass380.21
IUPAC Name4-[(1R,5S)-8-[3-(isocyanomethyl)oxetan-3-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
SMILES[C-]#[N+]CC1(N2[C@@H]3CC[C@H]2CN(c2ccnc(Nc4cnn(C)c4)n2)C3)COC1
InChIInChI=1S/C19H24N8O/c1-20-11-19(12-28-13-19)27-15-3-4-16(27)10-26(9-15)17-5-6-21-18(24-17)23-14-7-22-25(2)8-14/h5-8,15-16H,3-4,9-13H2,2H3,(H,21,23,24)/t15-,16+
InChIKeyNQIYCPXYXPJALN-IYBDPMFKSA-N
XLogP1.29
TPSA75.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

(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
(1R,5R)-N-(cyanomethyl)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 155542578
(1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 155543349
cyclopropyl-[(1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 155558729
5-methyl-N-(1-methylpyrazol-4-yl)-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-2-amine
CID 166626772
US9663526, Example 64
CID 118878088
US9663526, Example 63
CID 118878145
US9663526, Example 85
CID 118878146
US9663526, Example 86
CID 118878196
US9663526, Example 36
CID 118878224
US9663526, Example 82
CID 118878056
Cis and trans 3-[(1R,5S)-
CID 118878163

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5S)-8-[3-(isocyanomethyl)oxetan-3-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of 4-[(1R,5S)-8-[3-(isocyanomethyl)oxetan-3-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine (CID 138403312) is 4-[(1R,5S)-8-[3-(isocyanomethyl)oxetan-3-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[(1R,5S)-8-[3-(isocyanomethyl)oxetan-3-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[(1R,5S)-8-[3-(isocyanomethyl)oxetan-3-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine is [C-]#[N+]CC1(N2[C@@H]3CC[C@H]2CN(c2ccnc(Nc4cnn(C)c4)n2)C3)COC1.
What is the InChIKey of 4-[(1R,5S)-8-[3-(isocyanomethyl)oxetan-3-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is NQIYCPXYXPJALN-IYBDPMFKSA-N. The full InChI is InChI=1S/C19H24N8O/c1-20-11-19(12-28-13-19)27-15-3-4-16(27)10-26(9-15)17-5-6-21-18(24-17)23-14-7-22-25(2)8-14/h5-8,15-16H,3-4,9-13H2,2H3,(H,21,23,24)/t15-,16+.
What are the key properties of 4-[(1R,5S)-8-[3-(isocyanomethyl)oxetan-3-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine?
4-[(1R,5S)-8-[3-(isocyanomethyl)oxetan-3-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 380.46 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,5S)-8-[3-(isocyanomethyl)oxetan-3-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 138403312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).