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

C25H30N8O2S — CID 155528581

IUPAC1-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-1,3-dimethylurea
SMILESCNC(=O)N(C)C1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1
InChIInChI=1S/C25H30N8O2S/c1-26-25(34)31(2)16-6-7-32(14-16)15-17-12-21-22(36-17)24(33-8-10-35-11-9-33)29-23(28-21)18-4-3-5-20-19(18)13-27-30-20/h3-5,12-13,16H,6-11,14-15H2,1-2H3,(H,26,34)(H,27,30)
InChIKeyJFTINNSTAHFNHO-UHFFFAOYSA-N
MW506.64 g/mol
LogP2.92
Rot. Bonds5

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

1-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-1,3-dimethylurea (PubChem CID 155528581) has the molecular formula C25H30N8O2S and a molecular weight of 506.64 g/mol. Its IUPAC name is 1-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-1,3-dimethylurea.

Molecular Properties

Compound Name1-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-1,3-dimethylurea
PubChem CID155528581
Molecular FormulaC25H30N8O2S
Molecular Weight506.64 g/mol
Exact Mass506.22
IUPAC Name1-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-1,3-dimethylurea
SMILESCNC(=O)N(C)C1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1
InChIInChI=1S/C25H30N8O2S/c1-26-25(34)31(2)16-6-7-32(14-16)15-17-12-21-22(36-17)24(33-8-10-35-11-9-33)29-23(28-21)18-4-3-5-20-19(18)13-27-30-20/h3-5,12-13,16H,6-11,14-15H2,1-2H3,(H,26,34)(H,27,30)
InChIKeyJFTINNSTAHFNHO-UHFFFAOYSA-N
XLogP2.92
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-1,3-dimethylurea?
The IUPAC name of 1-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-1,3-dimethylurea (CID 155528581) is 1-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-1,3-dimethylurea.
What is the SMILES notation for 1-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-1,3-dimethylurea?
The canonical SMILES for 1-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-1,3-dimethylurea is CNC(=O)N(C)C1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1.
What is the InChIKey of 1-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-1,3-dimethylurea?
The InChIKey is JFTINNSTAHFNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O2S/c1-26-25(34)31(2)16-6-7-32(14-16)15-17-12-21-22(36-17)24(33-8-10-35-11-9-33)29-23(28-21)18-4-3-5-20-19(18)13-27-30-20/h3-5,12-13,16H,6-11,14-15H2,1-2H3,(H,26,34)(H,27,30).
What are the key properties of 1-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-1,3-dimethylurea?
1-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-1,3-dimethylurea has a molecular weight of 506.64 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-1,3-dimethylurea is sourced from PubChem (CID 155528581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).