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

C30H39N7O4S — CID 58117640

IUPACN-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide
SMILESCc1nn(C)cc1C(C)NC(=O)c1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1
InChIInChI=1S/C30H39N7O4S/c1-19(25-18-36(3)35-20(25)2)31-29(38)21-4-6-23(7-5-21)41-24-8-13-37(14-9-24)30-33-26-12-17-42(39)27(26)28(34-30)32-22-10-15-40-16-11-22/h4-7,18-19,22,24H,8-17H2,1-3H3,(H,31,38)(H,32,33,34)
InChIKeyJMYYJFAFCWNFIH-UHFFFAOYSA-N
MW593.75 g/mol
LogP3.31
Rot. Bonds8

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

N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide (PubChem CID 58117640) has the molecular formula C30H39N7O4S and a molecular weight of 593.75 g/mol. Its IUPAC name is N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide.

Molecular Properties

Compound NameN-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide
PubChem CID58117640
Molecular FormulaC30H39N7O4S
Molecular Weight593.75 g/mol
Exact Mass593.28
IUPAC NameN-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide
SMILESCc1nn(C)cc1C(C)NC(=O)c1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1
InChIInChI=1S/C30H39N7O4S/c1-19(25-18-36(3)35-20(25)2)31-29(38)21-4-6-23(7-5-21)41-24-8-13-37(14-9-24)30-33-26-12-17-42(39)27(26)28(34-30)32-22-10-15-40-16-11-22/h4-7,18-19,22,24H,8-17H2,1-3H3,(H,31,38)(H,32,33,34)
InChIKeyJMYYJFAFCWNFIH-UHFFFAOYSA-N
XLogP3.31
TPSA123.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.75
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide?
The IUPAC name of N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide (CID 58117640) is N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide.
What is the SMILES notation for N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide?
The canonical SMILES for N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide is Cc1nn(C)cc1C(C)NC(=O)c1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1.
What is the InChIKey of N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide?
The InChIKey is JMYYJFAFCWNFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O4S/c1-19(25-18-36(3)35-20(25)2)31-29(38)21-4-6-23(7-5-21)41-24-8-13-37(14-9-24)30-33-26-12-17-42(39)27(26)28(34-30)32-22-10-15-40-16-11-22/h4-7,18-19,22,24H,8-17H2,1-3H3,(H,31,38)(H,32,33,34).
What are the key properties of N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide?
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide has a molecular weight of 593.75 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide is sourced from PubChem (CID 58117640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).