2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one

C24H22N6O2S — CID 126758040

IUPAC2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCC(c3c[nH]c4ccccc34)CC2)cnn1-c1nc2sccc2c(=O)[nH]1
InChIInChI=1S/C24H22N6O2S/c1-14-18(13-26-30(14)24-27-21(31)17-8-11-33-22(17)28-24)23(32)29-9-6-15(7-10-29)19-12-25-20-5-3-2-4-16(19)20/h2-5,8,11-13,15,25H,6-7,9-10H2,1H3,(H,27,28,31)
InChIKeyNZHMKOVBAFDGHW-UHFFFAOYSA-N
MW458.55 g/mol
LogP3.98
Rot. Bonds3

About 2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one

2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 126758040) has the molecular formula C24H22N6O2S and a molecular weight of 458.55 g/mol. Its IUPAC name is 2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID126758040
Molecular FormulaC24H22N6O2S
Molecular Weight458.55 g/mol
Exact Mass458.15
IUPAC Name2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCC(c3c[nH]c4ccccc34)CC2)cnn1-c1nc2sccc2c(=O)[nH]1
InChIInChI=1S/C24H22N6O2S/c1-14-18(13-26-30(14)24-27-21(31)17-8-11-33-22(17)28-24)23(32)29-9-6-15(7-10-29)19-12-25-20-5-3-2-4-16(19)20/h2-5,8,11-13,15,25H,6-7,9-10H2,1H3,(H,27,28,31)
InChIKeyNZHMKOVBAFDGHW-UHFFFAOYSA-N
XLogP3.98
TPSA99.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide
CID 11281152
N-Butyl-N'-{3-[3-(thien-2-ylcarbonyl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl}urea
CID 11676105
2-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide
CID 44390144
2-Methyl-N-{3-[3-(2-thienylcarbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl}propanamide
CID 44390166
3-methyl-N-[2-methyl-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide
CID 44590639
6-(1H-pyrazol-4-yl)-N-(2-thiophen-2-ylethyl)-1H-indole-3-carboxamide
CID 57392522
N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide
CID 44534592
4-[6-(1-methylindol-6-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 155551158
N-[1-(4-methylphenyl)-3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68328260
2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 126750676
2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 126758571
2-[4-[4-(1H-indol-4-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 137049030

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 126758040) is 2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one is Cc1c(C(=O)N2CCC(c3c[nH]c4ccccc34)CC2)cnn1-c1nc2sccc2c(=O)[nH]1.
What is the InChIKey of 2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is NZHMKOVBAFDGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2S/c1-14-18(13-26-30(14)24-27-21(31)17-8-11-33-22(17)28-24)23(32)29-9-6-15(7-10-29)19-12-25-20-5-3-2-4-16(19)20/h2-5,8,11-13,15,25H,6-7,9-10H2,1H3,(H,27,28,31).
What are the key properties of 2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one?
2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 458.55 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 126758040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).