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

C24H28N6O3S2 — CID 155530163

IUPACN-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)C1
InChIInChI=1S/C24H28N6O3S2/c1-35(31,32)28-16-6-8-29(14-16)15-17-13-21-22(34-17)24(30-9-11-33-12-10-30)27-23(26-21)19-3-2-4-20-18(19)5-7-25-20/h2-5,7,13,16,25,28H,6,8-12,14-15H2,1H3
InChIKeyRCYVGVSCUZLAMY-UHFFFAOYSA-N
MW512.66 g/mol
LogP2.80
Rot. Bonds6

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

N-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]methanesulfonamide (PubChem CID 155530163) has the molecular formula C24H28N6O3S2 and a molecular weight of 512.66 g/mol. Its IUPAC name is N-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]methanesulfonamide
PubChem CID155530163
Molecular FormulaC24H28N6O3S2
Molecular Weight512.66 g/mol
Exact Mass512.17
IUPAC NameN-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)C1
InChIInChI=1S/C24H28N6O3S2/c1-35(31,32)28-16-6-8-29(14-16)15-17-13-21-22(34-17)24(30-9-11-33-12-10-30)27-23(26-21)19-3-2-4-20-18(19)5-7-25-20/h2-5,7,13,16,25,28H,6,8-12,14-15H2,1H3
InChIKeyRCYVGVSCUZLAMY-UHFFFAOYSA-N
XLogP2.80
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.66
LogP ≤ 52.80
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]pyrrolidin-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]pyrrolidin-3-yl]methanesulfonamide (CID 155530163) is N-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-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]pyrrolidin-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]pyrrolidin-3-yl]methanesulfonamide is CS(=O)(=O)NC1CCN(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]pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is RCYVGVSCUZLAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3S2/c1-35(31,32)28-16-6-8-29(14-16)15-17-13-21-22(34-17)24(30-9-11-33-12-10-30)27-23(26-21)19-3-2-4-20-18(19)5-7-25-20/h2-5,7,13,16,25,28H,6,8-12,14-15H2,1H3.
What are the key properties of N-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]methanesulfonamide?
N-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 512.66 g/mol, XLogP of 2.80, 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]pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 155530163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).