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

C25H30N6O3S2 — CID 24936353

IUPACN-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylmethanesulfonamide
SMILESCN(C1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)C1)S(C)(=O)=O
InChIInChI=1S/C25H30N6O3S2/c1-29(36(2,32)33)17-7-9-30(15-17)16-18-14-22-23(35-18)25(31-10-12-34-13-11-31)28-24(27-22)20-4-3-5-21-19(20)6-8-26-21/h3-6,8,14,17,26H,7,9-13,15-16H2,1-2H3
InChIKeyVWJNHXYHYTTWSA-UHFFFAOYSA-N
MW526.69 g/mol
LogP3.14
Rot. Bonds6

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

N-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylmethanesulfonamide (PubChem CID 24936353) 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]pyrrolidin-3-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylmethanesulfonamide
PubChem CID24936353
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]pyrrolidin-3-yl]-N-methylmethanesulfonamide
SMILESCN(C1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)C1)S(C)(=O)=O
InChIInChI=1S/C25H30N6O3S2/c1-29(36(2,32)33)17-7-9-30(15-17)16-18-14-22-23(35-18)25(31-10-12-34-13-11-31)28-24(27-22)20-4-3-5-21-19(20)6-8-26-21/h3-6,8,14,17,26H,7,9-13,15-16H2,1-2H3
InChIKeyVWJNHXYHYTTWSA-UHFFFAOYSA-N
XLogP3.14
TPSA94.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.69
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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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]-N-methylmethanesulfonamide?
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]-N-methylmethanesulfonamide (CID 24936353) is N-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylmethanesulfonamide.
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]-N-methylmethanesulfonamide?
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]-N-methylmethanesulfonamide is CN(C1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)C1)S(C)(=O)=O.
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]-N-methylmethanesulfonamide?
The InChIKey is VWJNHXYHYTTWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3S2/c1-29(36(2,32)33)17-7-9-30(15-17)16-18-14-22-23(35-18)25(31-10-12-34-13-11-31)28-24(27-22)20-4-3-5-21-19(20)6-8-26-21/h3-6,8,14,17,26H,7,9-13,15-16H2,1-2H3.
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]-N-methylmethanesulfonamide?
N-[1-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylmethanesulfonamide has a molecular weight of 526.69 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 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]-N-methylmethanesulfonamide is sourced from PubChem (CID 24936353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).