N-(cyanomethyl)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decane-1-carboxamide

C17H21N7O — CID 58293319

IUPACN-(cyanomethyl)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decane-1-carboxamide
SMILESN#CCNC(=O)N1CCCC12CCCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C17H21N7O/c18-6-8-20-16(25)24-10-2-5-17(24)4-1-9-23(11-17)15-13-3-7-19-14(13)21-12-22-15/h3,7,12H,1-2,4-5,8-11H2,(H,20,25)(H,19,21,22)
InChIKeySZMFRSIFZYFUHP-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.63
Rot. Bonds2

About N-(cyanomethyl)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decane-1-carboxamide

N-(cyanomethyl)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decane-1-carboxamide (PubChem CID 58293319) has the molecular formula C17H21N7O and a molecular weight of 339.40 g/mol. Its IUPAC name is N-(cyanomethyl)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decane-1-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decane-1-carboxamide
PubChem CID58293319
Molecular FormulaC17H21N7O
Molecular Weight339.40 g/mol
Exact Mass339.18
IUPAC NameN-(cyanomethyl)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decane-1-carboxamide
SMILESN#CCNC(=O)N1CCCC12CCCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C17H21N7O/c18-6-8-20-16(25)24-10-2-5-17(24)4-1-9-23(11-17)15-13-3-7-19-14(13)21-12-22-15/h3,7,12H,1-2,4-5,8-11H2,(H,20,25)(H,19,21,22)
InChIKeySZMFRSIFZYFUHP-UHFFFAOYSA-N
XLogP1.63
TPSA100.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decane-1-carboxamide?
The IUPAC name of N-(cyanomethyl)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decane-1-carboxamide (CID 58293319) is N-(cyanomethyl)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decane-1-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decane-1-carboxamide?
The canonical SMILES for N-(cyanomethyl)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decane-1-carboxamide is N#CCNC(=O)N1CCCC12CCCN(c1ncnc3[nH]ccc13)C2.
What is the InChIKey of N-(cyanomethyl)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decane-1-carboxamide?
The InChIKey is SZMFRSIFZYFUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O/c18-6-8-20-16(25)24-10-2-5-17(24)4-1-9-23(11-17)15-13-3-7-19-14(13)21-12-22-15/h3,7,12H,1-2,4-5,8-11H2,(H,20,25)(H,19,21,22).
What are the key properties of N-(cyanomethyl)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decane-1-carboxamide?
N-(cyanomethyl)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decane-1-carboxamide has a molecular weight of 339.40 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decane-1-carboxamide is sourced from PubChem (CID 58293319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).