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

C24H29N7O3S2 — CID 59688563

IUPACN-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylmethanesulfonamide
SMILESCN(C1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1)S(C)(=O)=O
InChIInChI=1S/C24H29N7O3S2/c1-29(36(2,32)33)16-6-7-30(14-16)15-17-12-21-22(35-17)24(31-8-10-34-11-9-31)27-23(26-21)18-4-3-5-20-19(18)13-25-28-20/h3-5,12-13,16H,6-11,14-15H2,1-2H3,(H,25,28)
InChIKeyJGPNGJBEAKRZLM-UHFFFAOYSA-N
MW527.68 g/mol
LogP2.54
Rot. Bonds6

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

N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylmethanesulfonamide (PubChem CID 59688563) has the molecular formula C24H29N7O3S2 and a molecular weight of 527.68 g/mol. Its IUPAC name is N-[1-[[2-(1H-indazol-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-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylmethanesulfonamide
PubChem CID59688563
Molecular FormulaC24H29N7O3S2
Molecular Weight527.68 g/mol
Exact Mass527.18
IUPAC NameN-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylmethanesulfonamide
SMILESCN(C1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1)S(C)(=O)=O
InChIInChI=1S/C24H29N7O3S2/c1-29(36(2,32)33)16-6-7-30(14-16)15-17-12-21-22(35-17)24(31-8-10-34-11-9-31)27-23(26-21)18-4-3-5-20-19(18)13-25-28-20/h3-5,12-13,16H,6-11,14-15H2,1-2H3,(H,25,28)
InChIKeyJGPNGJBEAKRZLM-UHFFFAOYSA-N
XLogP2.54
TPSA107.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.68
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[1-[[2-(1H-indazol-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-indazol-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-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylmethanesulfonamide (CID 59688563) is N-[1-[[2-(1H-indazol-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-indazol-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-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylmethanesulfonamide is CN(C1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1)S(C)(=O)=O.
What is the InChIKey of N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylmethanesulfonamide?
The InChIKey is JGPNGJBEAKRZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O3S2/c1-29(36(2,32)33)16-6-7-30(14-16)15-17-12-21-22(35-17)24(31-8-10-34-11-9-31)27-23(26-21)18-4-3-5-20-19(18)13-25-28-20/h3-5,12-13,16H,6-11,14-15H2,1-2H3,(H,25,28).
What are the key properties of N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylmethanesulfonamide?
N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylmethanesulfonamide has a molecular weight of 527.68 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 59688563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).