3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide

C25H25N7O — CID 17467935

IUPAC3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
SMILESCc1nc2c3ccccc3nn2c(C)c1CCC(=O)NC(C)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C25H25N7O/c1-16(19-8-10-20(11-9-19)31-15-26-14-27-31)28-24(33)13-12-21-17(2)29-25-22-6-4-5-7-23(22)30-32(25)18(21)3/h4-11,14-16H,12-13H2,1-3H3,(H,28,33)
InChIKeyZHPHUFCYGXRIDZ-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.89
Rot. Bonds6

About 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide

3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide (PubChem CID 17467935) has the molecular formula C25H25N7O and a molecular weight of 439.52 g/mol. Its IUPAC name is 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide.

Molecular Properties

Compound Name3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
PubChem CID17467935
Molecular FormulaC25H25N7O
Molecular Weight439.52 g/mol
Exact Mass439.21
IUPAC Name3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
SMILESCc1nc2c3ccccc3nn2c(C)c1CCC(=O)NC(C)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C25H25N7O/c1-16(19-8-10-20(11-9-19)31-15-26-14-27-31)28-24(33)13-12-21-17(2)29-25-22-6-4-5-7-23(22)30-32(25)18(21)3/h4-11,14-16H,12-13H2,1-3H3,(H,28,33)
InChIKeyZHPHUFCYGXRIDZ-UHFFFAOYSA-N
XLogP3.89
TPSA90.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide?
The IUPAC name of 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide (CID 17467935) is 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide.
What is the SMILES notation for 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide?
The canonical SMILES for 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide is Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)NC(C)c1ccc(-n2cncn2)cc1.
What is the InChIKey of 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide?
The InChIKey is ZHPHUFCYGXRIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O/c1-16(19-8-10-20(11-9-19)31-15-26-14-27-31)28-24(33)13-12-21-17(2)29-25-22-6-4-5-7-23(22)30-32(25)18(21)3/h4-11,14-16H,12-13H2,1-3H3,(H,28,33).
What are the key properties of 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide?
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide has a molecular weight of 439.52 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide is sourced from PubChem (CID 17467935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).