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

C29H39N5O4S — CID 58117643

IUPACN-methyl-N-(oxan-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide
SMILESCN(C(=O)c1ccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1)C1CCOCC1
InChIInChI=1S/C29H39N5O4S/c1-33(24-10-17-38-18-11-24)28(35)22-4-2-20(3-5-22)21-6-13-34(14-7-21)29-31-25-12-19-39(36)26(25)27(32-29)30-23-8-15-37-16-9-23/h2-5,21,23-24H,6-19H2,1H3,(H,30,31,32)
InChIKeyZGZRPWWSCQVWBS-UHFFFAOYSA-N
MW553.73 g/mol
LogP3.37
Rot. Bonds6

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

N-methyl-N-(oxan-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide (PubChem CID 58117643) has the molecular formula C29H39N5O4S and a molecular weight of 553.73 g/mol. Its IUPAC name is N-methyl-N-(oxan-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide.

Molecular Properties

Compound NameN-methyl-N-(oxan-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide
PubChem CID58117643
Molecular FormulaC29H39N5O4S
Molecular Weight553.73 g/mol
Exact Mass553.27
IUPAC NameN-methyl-N-(oxan-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide
SMILESCN(C(=O)c1ccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1)C1CCOCC1
InChIInChI=1S/C29H39N5O4S/c1-33(24-10-17-38-18-11-24)28(35)22-4-2-20(3-5-22)21-6-13-34(14-7-21)29-31-25-12-19-39(36)26(25)27(32-29)30-23-8-15-37-16-9-23/h2-5,21,23-24H,6-19H2,1H3,(H,30,31,32)
InChIKeyZGZRPWWSCQVWBS-UHFFFAOYSA-N
XLogP3.37
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.73
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-methyl-N-(oxan-4-yl)-4-[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-methyl-N-(oxan-4-yl)-4-[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-methyl-N-(oxan-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide (CID 58117643) is N-methyl-N-(oxan-4-yl)-4-[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-methyl-N-(oxan-4-yl)-4-[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-methyl-N-(oxan-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide is CN(C(=O)c1ccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1)C1CCOCC1.
What is the InChIKey of N-methyl-N-(oxan-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide?
The InChIKey is ZGZRPWWSCQVWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O4S/c1-33(24-10-17-38-18-11-24)28(35)22-4-2-20(3-5-22)21-6-13-34(14-7-21)29-31-25-12-19-39(36)26(25)27(32-29)30-23-8-15-37-16-9-23/h2-5,21,23-24H,6-19H2,1H3,(H,30,31,32).
What are the key properties of N-methyl-N-(oxan-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide?
N-methyl-N-(oxan-4-yl)-4-[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 553.73 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(oxan-4-yl)-4-[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 58117643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).