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

C17H21N9O — CID 155542578

IUPAC(1R,5R)-N-(cyanomethyl)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
SMILESCn1cc(Nc2nccc(N3C[C@H]4CC[C@H](C3)N4C(=O)NCC#N)n2)cn1
InChIInChI=1S/C17H21N9O/c1-24-9-12(8-21-24)22-16-19-6-4-15(23-16)25-10-13-2-3-14(11-25)26(13)17(27)20-7-5-18/h4,6,8-9,13-14H,2-3,7,10-11H2,1H3,(H,20,27)(H,19,22,23)/t13-,14-/m1/s1
InChIKeyRDBPTNPTWAHSBQ-ZIAGYGMSSA-N
MW367.42 g/mol
LogP0.84
Rot. Bonds4

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

(1R,5R)-N-(cyanomethyl)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 155542578) has the molecular formula C17H21N9O and a molecular weight of 367.42 g/mol. Its IUPAC name is (1R,5R)-N-(cyanomethyl)-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-(cyanomethyl)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
PubChem CID155542578
Molecular FormulaC17H21N9O
Molecular Weight367.42 g/mol
Exact Mass367.19
IUPAC Name(1R,5R)-N-(cyanomethyl)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
SMILESCn1cc(Nc2nccc(N3C[C@H]4CC[C@H](C3)N4C(=O)NCC#N)n2)cn1
InChIInChI=1S/C17H21N9O/c1-24-9-12(8-21-24)22-16-19-6-4-15(23-16)25-10-13-2-3-14(11-25)26(13)17(27)20-7-5-18/h4,6,8-9,13-14H,2-3,7,10-11H2,1H3,(H,20,27)(H,19,22,23)/t13-,14-/m1/s1
InChIKeyRDBPTNPTWAHSBQ-ZIAGYGMSSA-N
XLogP0.84
TPSA115.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-N-(cyanomethyl)-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-(cyanomethyl)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide (CID 155542578) is (1R,5R)-N-(cyanomethyl)-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-(cyanomethyl)-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-(cyanomethyl)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide is Cn1cc(Nc2nccc(N3C[C@H]4CC[C@H](C3)N4C(=O)NCC#N)n2)cn1.
What is the InChIKey of (1R,5R)-N-(cyanomethyl)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is RDBPTNPTWAHSBQ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H21N9O/c1-24-9-12(8-21-24)22-16-19-6-4-15(23-16)25-10-13-2-3-14(11-25)26(13)17(27)20-7-5-18/h4,6,8-9,13-14H,2-3,7,10-11H2,1H3,(H,20,27)(H,19,22,23)/t13-,14-/m1/s1.
What are the key properties of (1R,5R)-N-(cyanomethyl)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?
(1R,5R)-N-(cyanomethyl)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 367.42 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-N-(cyanomethyl)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 155542578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).