(7R)-N-butyl-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carboxamide

C18H26N6O — CID 118911585

IUPAC(7R)-N-butyl-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carboxamide
SMILESCCCCNC(=O)N1C[C@H](N(C)c2ncnc3[nH]ccc23)C2(CC2)C1
InChIInChI=1S/C18H26N6O/c1-3-4-8-20-17(25)24-10-14(18(11-24)6-7-18)23(2)16-13-5-9-19-15(13)21-12-22-16/h5,9,12,14H,3-4,6-8,10-11H2,1-2H3,(H,20,25)(H,19,21,22)/t14-/m0/s1
InChIKeyAFTJCCVUPUEBEX-AWEZNQCLSA-N
MW342.45 g/mol
LogP2.37
Rot. Bonds5

About (7R)-N-butyl-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carboxamide

(7R)-N-butyl-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carboxamide (PubChem CID 118911585) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is (7R)-N-butyl-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carboxamide.

Molecular Properties

Compound Name(7R)-N-butyl-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carboxamide
PubChem CID118911585
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name(7R)-N-butyl-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carboxamide
SMILESCCCCNC(=O)N1C[C@H](N(C)c2ncnc3[nH]ccc23)C2(CC2)C1
InChIInChI=1S/C18H26N6O/c1-3-4-8-20-17(25)24-10-14(18(11-24)6-7-18)23(2)16-13-5-9-19-15(13)21-12-22-16/h5,9,12,14H,3-4,6-8,10-11H2,1-2H3,(H,20,25)(H,19,21,22)/t14-/m0/s1
InChIKeyAFTJCCVUPUEBEX-AWEZNQCLSA-N
XLogP2.37
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7R)-N-butyl-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carboxamide?
The IUPAC name of (7R)-N-butyl-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carboxamide (CID 118911585) is (7R)-N-butyl-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carboxamide.
What is the SMILES notation for (7R)-N-butyl-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carboxamide?
The canonical SMILES for (7R)-N-butyl-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carboxamide is CCCCNC(=O)N1C[C@H](N(C)c2ncnc3[nH]ccc23)C2(CC2)C1.
What is the InChIKey of (7R)-N-butyl-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carboxamide?
The InChIKey is AFTJCCVUPUEBEX-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26N6O/c1-3-4-8-20-17(25)24-10-14(18(11-24)6-7-18)23(2)16-13-5-9-19-15(13)21-12-22-16/h5,9,12,14H,3-4,6-8,10-11H2,1-2H3,(H,20,25)(H,19,21,22)/t14-/m0/s1.
What are the key properties of (7R)-N-butyl-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carboxamide?
(7R)-N-butyl-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carboxamide has a molecular weight of 342.45 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-N-butyl-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carboxamide is sourced from PubChem (CID 118911585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).