3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one

C25H27N5O2S — CID 55975721

IUPAC3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one
SMILESCc1ccc(C(=O)N2CCN(C(=O)CCc3c(C)nc4c5ccccc5nn4c3C)CC2)s1
InChIInChI=1S/C25H27N5O2S/c1-16-8-10-22(33-16)25(32)29-14-12-28(13-15-29)23(31)11-9-19-17(2)26-24-20-6-4-5-7-21(20)27-30(24)18(19)3/h4-8,10H,9,11-15H2,1-3H3
InChIKeyYVPNNBHHMCFQOS-UHFFFAOYSA-N
MW461.59 g/mol
LogP3.79
Rot. Bonds4

About 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one

3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one (PubChem CID 55975721) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one
PubChem CID55975721
Molecular FormulaC25H27N5O2S
Molecular Weight461.59 g/mol
Exact Mass461.19
IUPAC Name3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one
SMILESCc1ccc(C(=O)N2CCN(C(=O)CCc3c(C)nc4c5ccccc5nn4c3C)CC2)s1
InChIInChI=1S/C25H27N5O2S/c1-16-8-10-22(33-16)25(32)29-14-12-28(13-15-29)23(31)11-9-19-17(2)26-24-20-6-4-5-7-21(20)27-30(24)18(19)3/h4-8,10H,9,11-15H2,1-3H3
InChIKeyYVPNNBHHMCFQOS-UHFFFAOYSA-N
XLogP3.79
TPSA70.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 24620333
1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one
CID 32824774
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one
CID 26010021
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one
CID 120658335
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-(3-methylpiperidin-1-yl)propan-1-one
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methyl 2-[1-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoyl]piperidin-4-yl]acetate
CID 71702347
N-(2,3-dimethylphenyl)-2-[4-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoyl]piperazin-1-yl]acetamide
CID 41416219
2-[4-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 41415548
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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one (CID 55975721) is 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one is Cc1ccc(C(=O)N2CCN(C(=O)CCc3c(C)nc4c5ccccc5nn4c3C)CC2)s1.
What is the InChIKey of 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one?
The InChIKey is YVPNNBHHMCFQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S/c1-16-8-10-22(33-16)25(32)29-14-12-28(13-15-29)23(31)11-9-19-17(2)26-24-20-6-4-5-7-21(20)27-30(24)18(19)3/h4-8,10H,9,11-15H2,1-3H3.
What are the key properties of 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one?
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one has a molecular weight of 461.59 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 55975721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).