N-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanesulfonamide

C25H30N6O3S2 — CID 155536473

IUPACN-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)C1
InChIInChI=1S/C25H30N6O3S2/c1-36(32,33)29-17-4-3-9-30(15-17)16-18-14-22-23(35-18)25(31-10-12-34-13-11-31)28-24(27-22)20-5-2-6-21-19(20)7-8-26-21/h2,5-8,14,17,26,29H,3-4,9-13,15-16H2,1H3
InChIKeyHWWZFJSXHSDFGL-UHFFFAOYSA-N
MW526.69 g/mol
LogP3.19
Rot. Bonds6

About N-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanesulfonamide

N-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanesulfonamide (PubChem CID 155536473) has the molecular formula C25H30N6O3S2 and a molecular weight of 526.69 g/mol. Its IUPAC name is N-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanesulfonamide
PubChem CID155536473
Molecular FormulaC25H30N6O3S2
Molecular Weight526.69 g/mol
Exact Mass526.18
IUPAC NameN-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)C1
InChIInChI=1S/C25H30N6O3S2/c1-36(32,33)29-17-4-3-9-30(15-17)16-18-14-22-23(35-18)25(31-10-12-34-13-11-31)28-24(27-22)20-5-2-6-21-19(20)7-8-26-21/h2,5-8,14,17,26,29H,3-4,9-13,15-16H2,1H3
InChIKeyHWWZFJSXHSDFGL-UHFFFAOYSA-N
XLogP3.19
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.69
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanesulfonamide?
The IUPAC name of N-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanesulfonamide (CID 155536473) is N-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanesulfonamide is CS(=O)(=O)NC1CCCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)C1.
What is the InChIKey of N-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanesulfonamide?
The InChIKey is HWWZFJSXHSDFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3S2/c1-36(32,33)29-17-4-3-9-30(15-17)16-18-14-22-23(35-18)25(31-10-12-34-13-11-31)28-24(27-22)20-5-2-6-21-19(20)7-8-26-21/h2,5-8,14,17,26,29H,3-4,9-13,15-16H2,1H3.
What are the key properties of N-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanesulfonamide?
N-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanesulfonamide has a molecular weight of 526.69 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 155536473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).