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

C26H31N7O3S — CID 155515047

IUPACN-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-2-methoxy-N-methylacetamide
SMILESCOCC(=O)N(C)C1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1
InChIInChI=1S/C26H31N7O3S/c1-31(23(34)16-35-2)17-6-7-32(14-17)15-18-12-22-24(37-18)26(33-8-10-36-11-9-33)29-25(28-22)19-4-3-5-21-20(19)13-27-30-21/h3-5,12-13,17H,6-11,14-16H2,1-2H3,(H,27,30)
InChIKeyCDRLHWIKGPKRAF-UHFFFAOYSA-N
MW521.65 g/mol
LogP2.75
Rot. Bonds7

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

N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-2-methoxy-N-methylacetamide (PubChem CID 155515047) has the molecular formula C26H31N7O3S and a molecular weight of 521.65 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]-2-methoxy-N-methylacetamide.

Molecular Properties

Compound NameN-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-2-methoxy-N-methylacetamide
PubChem CID155515047
Molecular FormulaC26H31N7O3S
Molecular Weight521.65 g/mol
Exact Mass521.22
IUPAC NameN-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-2-methoxy-N-methylacetamide
SMILESCOCC(=O)N(C)C1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1
InChIInChI=1S/C26H31N7O3S/c1-31(23(34)16-35-2)17-6-7-32(14-17)15-18-12-22-24(37-18)26(33-8-10-36-11-9-33)29-25(28-22)19-4-3-5-21-20(19)13-27-30-21/h3-5,12-13,17H,6-11,14-16H2,1-2H3,(H,27,30)
InChIKeyCDRLHWIKGPKRAF-UHFFFAOYSA-N
XLogP2.75
TPSA99.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.65
LogP ≤ 52.75
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]-2-methoxy-N-methylacetamide 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]-2-methoxy-N-methylacetamide?
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]-2-methoxy-N-methylacetamide (CID 155515047) is N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-2-methoxy-N-methylacetamide.
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]-2-methoxy-N-methylacetamide?
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]-2-methoxy-N-methylacetamide is COCC(=O)N(C)C1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1.
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]-2-methoxy-N-methylacetamide?
The InChIKey is CDRLHWIKGPKRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O3S/c1-31(23(34)16-35-2)17-6-7-32(14-17)15-18-12-22-24(37-18)26(33-8-10-36-11-9-33)29-25(28-22)19-4-3-5-21-20(19)13-27-30-21/h3-5,12-13,17H,6-11,14-16H2,1-2H3,(H,27,30).
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]-2-methoxy-N-methylacetamide?
N-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-2-methoxy-N-methylacetamide has a molecular weight of 521.65 g/mol, XLogP of 2.75, 7 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]-2-methoxy-N-methylacetamide is sourced from PubChem (CID 155515047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).