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

C30H39N7O3S — CID 58117847

IUPACN-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide
SMILESCc1nn(C)cc1C(C)NC(=O)c1cccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)c1
InChIInChI=1S/C30H39N7O3S/c1-19(25-18-36(3)35-20(25)2)31-29(38)23-6-4-5-22(17-23)21-7-12-37(13-8-21)30-33-26-11-16-41(39)27(26)28(34-30)32-24-9-14-40-15-10-24/h4-6,17-19,21,24H,7-16H2,1-3H3,(H,31,38)(H,32,33,34)
InChIKeyMYXVOYORQWANHK-UHFFFAOYSA-N
MW577.76 g/mol
LogP3.65
Rot. Bonds7

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

N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide (PubChem CID 58117847) has the molecular formula C30H39N7O3S and a molecular weight of 577.76 g/mol. Its IUPAC name is N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide
PubChem CID58117847
Molecular FormulaC30H39N7O3S
Molecular Weight577.76 g/mol
Exact Mass577.28
IUPAC NameN-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide
SMILESCc1nn(C)cc1C(C)NC(=O)c1cccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)c1
InChIInChI=1S/C30H39N7O3S/c1-19(25-18-36(3)35-20(25)2)31-29(38)23-6-4-5-22(17-23)21-7-12-37(13-8-21)30-33-26-11-16-41(39)27(26)28(34-30)32-24-9-14-40-15-10-24/h4-6,17-19,21,24H,7-16H2,1-3H3,(H,31,38)(H,32,33,34)
InChIKeyMYXVOYORQWANHK-UHFFFAOYSA-N
XLogP3.65
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.76
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide?
The IUPAC name of N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide (CID 58117847) is N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide.
What is the SMILES notation for N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide?
The canonical SMILES for N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide is Cc1nn(C)cc1C(C)NC(=O)c1cccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)c1.
What is the InChIKey of N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide?
The InChIKey is MYXVOYORQWANHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O3S/c1-19(25-18-36(3)35-20(25)2)31-29(38)23-6-4-5-22(17-23)21-7-12-37(13-8-21)30-33-26-11-16-41(39)27(26)28(34-30)32-24-9-14-40-15-10-24/h4-6,17-19,21,24H,7-16H2,1-3H3,(H,31,38)(H,32,33,34).
What are the key properties of N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide?
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide has a molecular weight of 577.76 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide is sourced from PubChem (CID 58117847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).