N-[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-[(2-methylpyrimidin-5-yl)methylamino]-2-pyridinyl]-N-methylacetamide

C23H29N7O — CID 145000675

IUPACN-[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-[(2-methylpyrimidin-5-yl)methylamino]-2-pyridinyl]-N-methylacetamide
SMILESCC(=O)N(C)c1cc(-c2n[nH]c3c2CCC(C)(C)C3)cc(NCc2cnc(C)nc2)n1
InChIInChI=1S/C23H29N7O/c1-14-24-11-16(12-25-14)13-26-20-8-17(9-21(27-20)30(5)15(2)31)22-18-6-7-23(3,4)10-19(18)28-29-22/h8-9,11-12H,6-7,10,13H2,1-5H3,(H,26,27)(H,28,29)
InChIKeyNTKWTVGJVHVBHZ-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.68
Rot. Bonds5

About N-[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-[(2-methylpyrimidin-5-yl)methylamino]-2-pyridinyl]-N-methylacetamide

N-[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-[(2-methylpyrimidin-5-yl)methylamino]-2-pyridinyl]-N-methylacetamide (PubChem CID 145000675) has the molecular formula C23H29N7O and a molecular weight of 419.53 g/mol. Its IUPAC name is N-[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-[(2-methylpyrimidin-5-yl)methylamino]-2-pyridinyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-[(2-methylpyrimidin-5-yl)methylamino]-2-pyridinyl]-N-methylacetamide
PubChem CID145000675
Molecular FormulaC23H29N7O
Molecular Weight419.53 g/mol
Exact Mass419.24
IUPAC NameN-[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-[(2-methylpyrimidin-5-yl)methylamino]-2-pyridinyl]-N-methylacetamide
SMILESCC(=O)N(C)c1cc(-c2n[nH]c3c2CCC(C)(C)C3)cc(NCc2cnc(C)nc2)n1
InChIInChI=1S/C23H29N7O/c1-14-24-11-16(12-25-14)13-26-20-8-17(9-21(27-20)30(5)15(2)31)22-18-6-7-23(3,4)10-19(18)28-29-22/h8-9,11-12H,6-7,10,13H2,1-5H3,(H,26,27)(H,28,29)
InChIKeyNTKWTVGJVHVBHZ-UHFFFAOYSA-N
XLogP3.68
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-[(2-methylpyrimidin-5-yl)methylamino]-2-pyridinyl]-N-methylacetamide?
The IUPAC name of N-[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-[(2-methylpyrimidin-5-yl)methylamino]-2-pyridinyl]-N-methylacetamide (CID 145000675) is N-[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-[(2-methylpyrimidin-5-yl)methylamino]-2-pyridinyl]-N-methylacetamide.
What is the SMILES notation for N-[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-[(2-methylpyrimidin-5-yl)methylamino]-2-pyridinyl]-N-methylacetamide?
The canonical SMILES for N-[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-[(2-methylpyrimidin-5-yl)methylamino]-2-pyridinyl]-N-methylacetamide is CC(=O)N(C)c1cc(-c2n[nH]c3c2CCC(C)(C)C3)cc(NCc2cnc(C)nc2)n1.
What is the InChIKey of N-[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-[(2-methylpyrimidin-5-yl)methylamino]-2-pyridinyl]-N-methylacetamide?
The InChIKey is NTKWTVGJVHVBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O/c1-14-24-11-16(12-25-14)13-26-20-8-17(9-21(27-20)30(5)15(2)31)22-18-6-7-23(3,4)10-19(18)28-29-22/h8-9,11-12H,6-7,10,13H2,1-5H3,(H,26,27)(H,28,29).
What are the key properties of N-[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-[(2-methylpyrimidin-5-yl)methylamino]-2-pyridinyl]-N-methylacetamide?
N-[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-[(2-methylpyrimidin-5-yl)methylamino]-2-pyridinyl]-N-methylacetamide has a molecular weight of 419.53 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-[(2-methylpyrimidin-5-yl)methylamino]-2-pyridinyl]-N-methylacetamide is sourced from PubChem (CID 145000675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).