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

C29H40N6O4S — CID 90360765

IUPACN-methyl-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-N-piperidin-4-ylbenzamide
SMILESCN(C(=O)c1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1)C1CCNCC1
InChIInChI=1S/C29H40N6O4S/c1-34(22-6-13-30-14-7-22)28(36)20-2-4-23(5-3-20)39-24-8-15-35(16-9-24)29-32-25-12-19-40(37)26(25)27(33-29)31-21-10-17-38-18-11-21/h2-5,21-22,24,30H,6-19H2,1H3,(H,31,32,33)
InChIKeyUSRSURPCMYXFIW-UHFFFAOYSA-N
MW568.74 g/mol
LogP2.60
Rot. Bonds7

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

N-methyl-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-N-piperidin-4-ylbenzamide (PubChem CID 90360765) has the molecular formula C29H40N6O4S and a molecular weight of 568.74 g/mol. Its IUPAC name is N-methyl-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-N-piperidin-4-ylbenzamide.

Molecular Properties

Compound NameN-methyl-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-N-piperidin-4-ylbenzamide
PubChem CID90360765
Molecular FormulaC29H40N6O4S
Molecular Weight568.74 g/mol
Exact Mass568.28
IUPAC NameN-methyl-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-N-piperidin-4-ylbenzamide
SMILESCN(C(=O)c1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1)C1CCNCC1
InChIInChI=1S/C29H40N6O4S/c1-34(22-6-13-30-14-7-22)28(36)20-2-4-23(5-3-20)39-24-8-15-35(16-9-24)29-32-25-12-19-40(37)26(25)27(33-29)31-21-10-17-38-18-11-21/h2-5,21-22,24,30H,6-19H2,1H3,(H,31,32,33)
InChIKeyUSRSURPCMYXFIW-UHFFFAOYSA-N
XLogP2.60
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.74
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-N-piperidin-4-ylbenzamide?
The IUPAC name of N-methyl-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-N-piperidin-4-ylbenzamide (CID 90360765) is N-methyl-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-N-piperidin-4-ylbenzamide.
What is the SMILES notation for N-methyl-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-N-piperidin-4-ylbenzamide?
The canonical SMILES for N-methyl-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-N-piperidin-4-ylbenzamide is CN(C(=O)c1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1)C1CCNCC1.
What is the InChIKey of N-methyl-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-N-piperidin-4-ylbenzamide?
The InChIKey is USRSURPCMYXFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O4S/c1-34(22-6-13-30-14-7-22)28(36)20-2-4-23(5-3-20)39-24-8-15-35(16-9-24)29-32-25-12-19-40(37)26(25)27(33-29)31-21-10-17-38-18-11-21/h2-5,21-22,24,30H,6-19H2,1H3,(H,31,32,33).
What are the key properties of N-methyl-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-N-piperidin-4-ylbenzamide?
N-methyl-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-N-piperidin-4-ylbenzamide has a molecular weight of 568.74 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxy-N-piperidin-4-ylbenzamide is sourced from PubChem (CID 90360765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).