6-[5-[5-(5-azaspiro[2.4]heptan-5-yl)-2-methylphenyl]-3-pyridinyl]-N-methylpyrimidin-4-amine;cyclopropanecarbaldehyde;formamide

C28H34N6O2 — CID 168928682

IUPAC6-[5-[5-(5-azaspiro[2.4]heptan-5-yl)-2-methylphenyl]-3-pyridinyl]-N-methylpyrimidin-4-amine;cyclopropanecarbaldehyde;formamide
SMILESCNc1cc(-c2cncc(-c3cc(N4CCC5(CC5)C4)ccc3C)c2)ncn1.NC=O.O=CC1CC1
InChIInChI=1S/C23H25N5.C4H6O.CH3NO/c1-16-3-4-19(28-8-7-23(14-28)5-6-23)10-20(16)17-9-18(13-25-12-17)21-11-22(24-2)27-15-26-21;5-3-4-1-2-4;2-1-3/h3-4,9-13,15H,5-8,14H2,1-2H3,(H,24,26,27);3-4H,1-2H2;1H,(H2,2,3)
InChIKeyFVUVWHXUKIGFNA-UHFFFAOYSA-N
MW486.62 g/mol
LogP4.24
Rot. Bonds5

About 6-[5-[5-(5-azaspiro[2.4]heptan-5-yl)-2-methylphenyl]-3-pyridinyl]-N-methylpyrimidin-4-amine;cyclopropanecarbaldehyde;formamide

6-[5-[5-(5-azaspiro[2.4]heptan-5-yl)-2-methylphenyl]-3-pyridinyl]-N-methylpyrimidin-4-amine;cyclopropanecarbaldehyde;formamide (PubChem CID 168928682) has the molecular formula C28H34N6O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 6-[5-[5-(5-azaspiro[2.4]heptan-5-yl)-2-methylphenyl]-3-pyridinyl]-N-methylpyrimidin-4-amine;cyclopropanecarbaldehyde;formamide.

Molecular Properties

Compound Name6-[5-[5-(5-azaspiro[2.4]heptan-5-yl)-2-methylphenyl]-3-pyridinyl]-N-methylpyrimidin-4-amine;cyclopropanecarbaldehyde;formamide
PubChem CID168928682
Molecular FormulaC28H34N6O2
Molecular Weight486.62 g/mol
Exact Mass486.27
IUPAC Name6-[5-[5-(5-azaspiro[2.4]heptan-5-yl)-2-methylphenyl]-3-pyridinyl]-N-methylpyrimidin-4-amine;cyclopropanecarbaldehyde;formamide
SMILESCNc1cc(-c2cncc(-c3cc(N4CCC5(CC5)C4)ccc3C)c2)ncn1.NC=O.O=CC1CC1
InChIInChI=1S/C23H25N5.C4H6O.CH3NO/c1-16-3-4-19(28-8-7-23(14-28)5-6-23)10-20(16)17-9-18(13-25-12-17)21-11-22(24-2)27-15-26-21;5-3-4-1-2-4;2-1-3/h3-4,9-13,15H,5-8,14H2,1-2H3,(H,24,26,27);3-4H,1-2H2;1H,(H2,2,3)
InChIKeyFVUVWHXUKIGFNA-UHFFFAOYSA-N
XLogP4.24
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[5-(5-azaspiro[2.4]heptan-5-yl)-2-methylphenyl]-3-pyridinyl]-N-methylpyrimidin-4-amine;cyclopropanecarbaldehyde;formamide?
The IUPAC name of 6-[5-[5-(5-azaspiro[2.4]heptan-5-yl)-2-methylphenyl]-3-pyridinyl]-N-methylpyrimidin-4-amine;cyclopropanecarbaldehyde;formamide (CID 168928682) is 6-[5-[5-(5-azaspiro[2.4]heptan-5-yl)-2-methylphenyl]-3-pyridinyl]-N-methylpyrimidin-4-amine;cyclopropanecarbaldehyde;formamide.
What is the SMILES notation for 6-[5-[5-(5-azaspiro[2.4]heptan-5-yl)-2-methylphenyl]-3-pyridinyl]-N-methylpyrimidin-4-amine;cyclopropanecarbaldehyde;formamide?
The canonical SMILES for 6-[5-[5-(5-azaspiro[2.4]heptan-5-yl)-2-methylphenyl]-3-pyridinyl]-N-methylpyrimidin-4-amine;cyclopropanecarbaldehyde;formamide is CNc1cc(-c2cncc(-c3cc(N4CCC5(CC5)C4)ccc3C)c2)ncn1.NC=O.O=CC1CC1.
What is the InChIKey of 6-[5-[5-(5-azaspiro[2.4]heptan-5-yl)-2-methylphenyl]-3-pyridinyl]-N-methylpyrimidin-4-amine;cyclopropanecarbaldehyde;formamide?
The InChIKey is FVUVWHXUKIGFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5.C4H6O.CH3NO/c1-16-3-4-19(28-8-7-23(14-28)5-6-23)10-20(16)17-9-18(13-25-12-17)21-11-22(24-2)27-15-26-21;5-3-4-1-2-4;2-1-3/h3-4,9-13,15H,5-8,14H2,1-2H3,(H,24,26,27);3-4H,1-2H2;1H,(H2,2,3).
What are the key properties of 6-[5-[5-(5-azaspiro[2.4]heptan-5-yl)-2-methylphenyl]-3-pyridinyl]-N-methylpyrimidin-4-amine;cyclopropanecarbaldehyde;formamide?
6-[5-[5-(5-azaspiro[2.4]heptan-5-yl)-2-methylphenyl]-3-pyridinyl]-N-methylpyrimidin-4-amine;cyclopropanecarbaldehyde;formamide has a molecular weight of 486.62 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[5-(5-azaspiro[2.4]heptan-5-yl)-2-methylphenyl]-3-pyridinyl]-N-methylpyrimidin-4-amine;cyclopropanecarbaldehyde;formamide is sourced from PubChem (CID 168928682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).