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

C30H39N7O4S — CID 58117860

IUPAC4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
SMILESCc1nn(C)c(C)c1CNC(=O)c1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1
InChIInChI=1S/C30H39N7O4S/c1-19-25(20(2)36(3)35-19)18-31-29(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/h4-7,22,24H,8-18H2,1-3H3,(H,31,38)(H,32,33,34)
InChIKeyCZIYGOKNEGFRQF-UHFFFAOYSA-N
MW593.75 g/mol
LogP3.06
Rot. Bonds8

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

4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide (PubChem CID 58117860) has the molecular formula C30H39N7O4S and a molecular weight of 593.75 g/mol. Its IUPAC name is 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
PubChem CID58117860
Molecular FormulaC30H39N7O4S
Molecular Weight593.75 g/mol
Exact Mass593.28
IUPAC Name4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
SMILESCc1nn(C)c(C)c1CNC(=O)c1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1
InChIInChI=1S/C30H39N7O4S/c1-19-25(20(2)36(3)35-19)18-31-29(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/h4-7,22,24H,8-18H2,1-3H3,(H,31,38)(H,32,33,34)
InChIKeyCZIYGOKNEGFRQF-UHFFFAOYSA-N
XLogP3.06
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 ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide?
The IUPAC name of 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide (CID 58117860) is 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide.
What is the SMILES notation for 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide?
The canonical SMILES for 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide is Cc1nn(C)c(C)c1CNC(=O)c1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1.
What is the InChIKey of 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide?
The InChIKey is CZIYGOKNEGFRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O4S/c1-19-25(20(2)36(3)35-19)18-31-29(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/h4-7,22,24H,8-18H2,1-3H3,(H,31,38)(H,32,33,34).
What are the key properties of 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide?
4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide has a molecular weight of 593.75 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide is sourced from PubChem (CID 58117860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).