N-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide;methane

C31H43N7O3S — CID 158529491

IUPACN-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide;methane
SMILESC.Cc1cn(C)nc1CN(C)C(=O)c1ccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1
InChIInChI=1S/C30H39N7O3S.CH4/c1-20-18-36(3)34-26(20)19-35(2)29(38)23-6-4-21(5-7-23)22-8-13-37(14-9-22)30-32-25-12-17-41(39)27(25)28(33-30)31-24-10-15-40-16-11-24;/h4-7,18,22,24H,8-17,19H2,1-3H3,(H,31,32,33);1H4
InChIKeyHNEPIBVAIAXGGU-UHFFFAOYSA-N
MW593.80 g/mol
LogP4.07
Rot. Bonds7

About N-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide;methane

N-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide;methane (PubChem CID 158529491) has the molecular formula C31H43N7O3S and a molecular weight of 593.80 g/mol. Its IUPAC name is N-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide;methane.

Molecular Properties

Compound NameN-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide;methane
PubChem CID158529491
Molecular FormulaC31H43N7O3S
Molecular Weight593.80 g/mol
Exact Mass593.31
IUPAC NameN-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide;methane
SMILESC.Cc1cn(C)nc1CN(C)C(=O)c1ccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1
InChIInChI=1S/C30H39N7O3S.CH4/c1-20-18-36(3)34-26(20)19-35(2)29(38)23-6-4-21(5-7-23)22-8-13-37(14-9-22)30-32-25-12-17-41(39)27(25)28(33-30)31-24-10-15-40-16-11-24;/h4-7,18,22,24H,8-17,19H2,1-3H3,(H,31,32,33);1H4
InChIKeyHNEPIBVAIAXGGU-UHFFFAOYSA-N
XLogP4.07
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.80
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide;methane with MolForge

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Related Compounds

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US10100058, Example 218
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US10100058, Example 222
CID 134539618
N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
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US10100058, Example 192
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CID 30238526
1-(1,1-dioxidotetrahydrothiophen-3-yl)-3-methyl-6-phenyl-N-(pyridin-2-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 44047244
1-(1,1-dioxidotetrahydrothiophen-3-yl)-3-methyl-N-(2-morpholinoethyl)-6-(p-tolyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 44047390
2-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]thiophene-2,5-dicarboxamide
CID 44192862
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-ethylsulfonyl-2-fluorophenyl)methanone
CID 89660204
[2-[5-(3-Aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-ethylsulfonyl-2-fluorophenyl)methanone
CID 123241541

Frequently Asked Questions

What is the IUPAC name of N-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide;methane?
The IUPAC name of N-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide;methane (CID 158529491) is N-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide;methane.
What is the SMILES notation for N-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide;methane?
The canonical SMILES for N-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide;methane is C.Cc1cn(C)nc1CN(C)C(=O)c1ccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1.
What is the InChIKey of N-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide;methane?
The InChIKey is HNEPIBVAIAXGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O3S.CH4/c1-20-18-36(3)34-26(20)19-35(2)29(38)23-6-4-21(5-7-23)22-8-13-37(14-9-22)30-32-25-12-17-41(39)27(25)28(33-30)31-24-10-15-40-16-11-24;/h4-7,18,22,24H,8-17,19H2,1-3H3,(H,31,32,33);1H4.
What are the key properties of N-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide;methane?
N-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide;methane has a molecular weight of 593.80 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide;methane is sourced from PubChem (CID 158529491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).