2-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C22H26N6O2S — CID 136764019

IUPAC2-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCn1cc(CN2CCC[C@@H](c3nc4c(c(=O)[nH]3)CN(C(=O)c3cccs3)CC4)C2)cn1
InChIInChI=1S/C22H26N6O2S/c1-26-11-15(10-23-26)12-27-7-2-4-16(13-27)20-24-18-6-8-28(14-17(18)21(29)25-20)22(30)19-5-3-9-31-19/h3,5,9-11,16H,2,4,6-8,12-14H2,1H3,(H,24,25,29)/t16-/m1/s1
InChIKeyUEPCTNKWLSYJKH-MRXNPFEDSA-N
MW438.56 g/mol
LogP2.14
Rot. Bonds4

About 2-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136764019) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is 2-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID136764019
Molecular FormulaC22H26N6O2S
Molecular Weight438.56 g/mol
Exact Mass438.18
IUPAC Name2-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCn1cc(CN2CCC[C@@H](c3nc4c(c(=O)[nH]3)CN(C(=O)c3cccs3)CC4)C2)cn1
InChIInChI=1S/C22H26N6O2S/c1-26-11-15(10-23-26)12-27-7-2-4-16(13-27)20-24-18-6-8-28(14-17(18)21(29)25-20)22(30)19-5-3-9-31-19/h3,5,9-11,16H,2,4,6-8,12-14H2,1H3,(H,24,25,29)/t16-/m1/s1
InChIKeyUEPCTNKWLSYJKH-MRXNPFEDSA-N
XLogP2.14
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(thiophene-2-carbonyl)-2-[1-(thiophen-3-ylmethyl)piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796109
6-(thiophene-2-carbonyl)-2-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796108
2-[(3R)-1-propanoylpiperidin-3-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136891916
2-[1-(cyclopentanecarbonyl)piperidin-3-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796167
2-[1-(cyclopropylmethyl)piperidin-4-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796048
2-[1-(cyclohexylmethyl)piperidin-4-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796045
2-[(2S)-1-(cyclopentanecarbonyl)pyrrolidin-2-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136681663
2-[1-(2-methoxyacetyl)pyrrolidin-2-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796830
6-(cyclopropanecarbonyl)-2-[(3S)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136735552
6-(cyclopropanecarbonyl)-2-[(3S)-1-[(4-propan-2-ylphenyl)methyl]piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136891428
[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[1-(thiophene-2-carbonyl)piperidin-3-yl]methanone
CID 86905499
6-butanoyl-2-[1-(pyridin-3-ylmethyl)piperidin-3-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136796114

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136764019) is 2-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cn1cc(CN2CCC[C@@H](c3nc4c(c(=O)[nH]3)CN(C(=O)c3cccs3)CC4)C2)cn1.
What is the InChIKey of 2-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is UEPCTNKWLSYJKH-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H26N6O2S/c1-26-11-15(10-23-26)12-27-7-2-4-16(13-27)20-24-18-6-8-28(14-17(18)21(29)25-20)22(30)19-5-3-9-31-19/h3,5,9-11,16H,2,4,6-8,12-14H2,1H3,(H,24,25,29)/t16-/m1/s1.
What are the key properties of 2-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 438.56 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-6-(thiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136764019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).