1-[2-(cycloheptylamino)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl]prop-2-yn-1-one

C18H24N4O — CID 122643159

IUPAC1-[2-(cycloheptylamino)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl]prop-2-yn-1-one
SMILESC#CC(=O)N1Cc2nc(NC3CCCCCC3)ncc2C1(C)C
InChIInChI=1S/C18H24N4O/c1-4-16(23)22-12-15-14(18(22,2)3)11-19-17(21-15)20-13-9-7-5-6-8-10-13/h1,11,13H,5-10,12H2,2-3H3,(H,19,20,21)
InChIKeyNGICTUGKQCGPPO-UHFFFAOYSA-N
MW312.42 g/mol
LogP2.82
Rot. Bonds2

About 1-[2-(cycloheptylamino)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl]prop-2-yn-1-one

1-[2-(cycloheptylamino)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl]prop-2-yn-1-one (PubChem CID 122643159) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 1-[2-(cycloheptylamino)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl]prop-2-yn-1-one.

Molecular Properties

Compound Name1-[2-(cycloheptylamino)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl]prop-2-yn-1-one
PubChem CID122643159
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name1-[2-(cycloheptylamino)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl]prop-2-yn-1-one
SMILESC#CC(=O)N1Cc2nc(NC3CCCCCC3)ncc2C1(C)C
InChIInChI=1S/C18H24N4O/c1-4-16(23)22-12-15-14(18(22,2)3)11-19-17(21-15)20-13-9-7-5-6-8-10-13/h1,11,13H,5-10,12H2,2-3H3,(H,19,20,21)
InChIKeyNGICTUGKQCGPPO-UHFFFAOYSA-N
XLogP2.82
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cycloheptylamino)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl]prop-2-yn-1-one?
The IUPAC name of 1-[2-(cycloheptylamino)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl]prop-2-yn-1-one (CID 122643159) is 1-[2-(cycloheptylamino)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl]prop-2-yn-1-one.
What is the SMILES notation for 1-[2-(cycloheptylamino)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl]prop-2-yn-1-one?
The canonical SMILES for 1-[2-(cycloheptylamino)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl]prop-2-yn-1-one is C#CC(=O)N1Cc2nc(NC3CCCCCC3)ncc2C1(C)C.
What is the InChIKey of 1-[2-(cycloheptylamino)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl]prop-2-yn-1-one?
The InChIKey is NGICTUGKQCGPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O/c1-4-16(23)22-12-15-14(18(22,2)3)11-19-17(21-15)20-13-9-7-5-6-8-10-13/h1,11,13H,5-10,12H2,2-3H3,(H,19,20,21).
What are the key properties of 1-[2-(cycloheptylamino)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl]prop-2-yn-1-one?
1-[2-(cycloheptylamino)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl]prop-2-yn-1-one has a molecular weight of 312.42 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cycloheptylamino)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl]prop-2-yn-1-one is sourced from PubChem (CID 122643159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).