1-N-[3-(dimethylamino)propyl]-5-methoxy-1-N,2-N-dimethyl-4-N-[6-(1-methylindazol-5-yl)pyrimidin-4-yl]cyclohepta-1,3,6-triene-1,2,4-triamine

C27H36N8O — CID 146561491

IUPAC1-N-[3-(dimethylamino)propyl]-5-methoxy-1-N,2-N-dimethyl-4-N-[6-(1-methylindazol-5-yl)pyrimidin-4-yl]cyclohepta-1,3,6-triene-1,2,4-triamine
SMILESCNC1=C(N(C)CCCN(C)C)C=CC(OC)C(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)=C1
InChIInChI=1S/C27H36N8O/c1-28-22-15-23(26(36-6)11-10-25(22)34(4)13-7-12-33(2)3)32-27-16-21(29-18-30-27)19-8-9-24-20(14-19)17-31-35(24)5/h8-11,14-18,26,28H,7,12-13H2,1-6H3,(H,29,30,32)
InChIKeyPRGXBEHKRFVODV-UHFFFAOYSA-N
MW488.64 g/mol
LogP3.23
Rot. Bonds10

About 1-N-[3-(dimethylamino)propyl]-5-methoxy-1-N,2-N-dimethyl-4-N-[6-(1-methylindazol-5-yl)pyrimidin-4-yl]cyclohepta-1,3,6-triene-1,2,4-triamine

1-N-[3-(dimethylamino)propyl]-5-methoxy-1-N,2-N-dimethyl-4-N-[6-(1-methylindazol-5-yl)pyrimidin-4-yl]cyclohepta-1,3,6-triene-1,2,4-triamine (PubChem CID 146561491) has the molecular formula C27H36N8O and a molecular weight of 488.64 g/mol. Its IUPAC name is 1-N-[3-(dimethylamino)propyl]-5-methoxy-1-N,2-N-dimethyl-4-N-[6-(1-methylindazol-5-yl)pyrimidin-4-yl]cyclohepta-1,3,6-triene-1,2,4-triamine.

Molecular Properties

Compound Name1-N-[3-(dimethylamino)propyl]-5-methoxy-1-N,2-N-dimethyl-4-N-[6-(1-methylindazol-5-yl)pyrimidin-4-yl]cyclohepta-1,3,6-triene-1,2,4-triamine
PubChem CID146561491
Molecular FormulaC27H36N8O
Molecular Weight488.64 g/mol
Exact Mass488.30
IUPAC Name1-N-[3-(dimethylamino)propyl]-5-methoxy-1-N,2-N-dimethyl-4-N-[6-(1-methylindazol-5-yl)pyrimidin-4-yl]cyclohepta-1,3,6-triene-1,2,4-triamine
SMILESCNC1=C(N(C)CCCN(C)C)C=CC(OC)C(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)=C1
InChIInChI=1S/C27H36N8O/c1-28-22-15-23(26(36-6)11-10-25(22)34(4)13-7-12-33(2)3)32-27-16-21(29-18-30-27)19-8-9-24-20(14-19)17-31-35(24)5/h8-11,14-18,26,28H,7,12-13H2,1-6H3,(H,29,30,32)
InChIKeyPRGXBEHKRFVODV-UHFFFAOYSA-N
XLogP3.23
TPSA83.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-N-[3-(dimethylamino)propyl]-5-methoxy-1-N,2-N-dimethyl-4-N-[6-(1-methylindazol-5-yl)pyrimidin-4-yl]cyclohepta-1,3,6-triene-1,2,4-triamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[3-(dimethylamino)propyl]-5-methoxy-1-N,2-N-dimethyl-4-N-[6-(1-methylindazol-5-yl)pyrimidin-4-yl]cyclohepta-1,3,6-triene-1,2,4-triamine?
The IUPAC name of 1-N-[3-(dimethylamino)propyl]-5-methoxy-1-N,2-N-dimethyl-4-N-[6-(1-methylindazol-5-yl)pyrimidin-4-yl]cyclohepta-1,3,6-triene-1,2,4-triamine (CID 146561491) is 1-N-[3-(dimethylamino)propyl]-5-methoxy-1-N,2-N-dimethyl-4-N-[6-(1-methylindazol-5-yl)pyrimidin-4-yl]cyclohepta-1,3,6-triene-1,2,4-triamine.
What is the SMILES notation for 1-N-[3-(dimethylamino)propyl]-5-methoxy-1-N,2-N-dimethyl-4-N-[6-(1-methylindazol-5-yl)pyrimidin-4-yl]cyclohepta-1,3,6-triene-1,2,4-triamine?
The canonical SMILES for 1-N-[3-(dimethylamino)propyl]-5-methoxy-1-N,2-N-dimethyl-4-N-[6-(1-methylindazol-5-yl)pyrimidin-4-yl]cyclohepta-1,3,6-triene-1,2,4-triamine is CNC1=C(N(C)CCCN(C)C)C=CC(OC)C(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)=C1.
What is the InChIKey of 1-N-[3-(dimethylamino)propyl]-5-methoxy-1-N,2-N-dimethyl-4-N-[6-(1-methylindazol-5-yl)pyrimidin-4-yl]cyclohepta-1,3,6-triene-1,2,4-triamine?
The InChIKey is PRGXBEHKRFVODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O/c1-28-22-15-23(26(36-6)11-10-25(22)34(4)13-7-12-33(2)3)32-27-16-21(29-18-30-27)19-8-9-24-20(14-19)17-31-35(24)5/h8-11,14-18,26,28H,7,12-13H2,1-6H3,(H,29,30,32).
What are the key properties of 1-N-[3-(dimethylamino)propyl]-5-methoxy-1-N,2-N-dimethyl-4-N-[6-(1-methylindazol-5-yl)pyrimidin-4-yl]cyclohepta-1,3,6-triene-1,2,4-triamine?
1-N-[3-(dimethylamino)propyl]-5-methoxy-1-N,2-N-dimethyl-4-N-[6-(1-methylindazol-5-yl)pyrimidin-4-yl]cyclohepta-1,3,6-triene-1,2,4-triamine has a molecular weight of 488.64 g/mol, XLogP of 3.23, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-(dimethylamino)propyl]-5-methoxy-1-N,2-N-dimethyl-4-N-[6-(1-methylindazol-5-yl)pyrimidin-4-yl]cyclohepta-1,3,6-triene-1,2,4-triamine is sourced from PubChem (CID 146561491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).