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

C24H28N8O2S — CID 155534594

IUPAC1-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-3-methylurea
SMILESCNC(=O)NC1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1
InChIInChI=1S/C24H28N8O2S/c1-25-24(33)27-15-5-6-31(13-15)14-16-11-20-21(35-16)23(32-7-9-34-10-8-32)29-22(28-20)17-3-2-4-19-18(17)12-26-30-19/h2-4,11-12,15H,5-10,13-14H2,1H3,(H,26,30)(H2,25,27,33)
InChIKeyAVFHBTODDUNHNL-UHFFFAOYSA-N
MW492.61 g/mol
LogP2.57
Rot. Bonds5

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

1-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-3-methylurea (PubChem CID 155534594) has the molecular formula C24H28N8O2S and a molecular weight of 492.61 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]-3-methylurea.

Molecular Properties

Compound Name1-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-3-methylurea
PubChem CID155534594
Molecular FormulaC24H28N8O2S
Molecular Weight492.61 g/mol
Exact Mass492.21
IUPAC Name1-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-3-methylurea
SMILESCNC(=O)NC1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1
InChIInChI=1S/C24H28N8O2S/c1-25-24(33)27-15-5-6-31(13-15)14-16-11-20-21(35-16)23(32-7-9-34-10-8-32)29-22(28-20)17-3-2-4-19-18(17)12-26-30-19/h2-4,11-12,15H,5-10,13-14H2,1H3,(H,26,30)(H2,25,27,33)
InChIKeyAVFHBTODDUNHNL-UHFFFAOYSA-N
XLogP2.57
TPSA111.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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]-3-methylurea?
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]-3-methylurea (CID 155534594) is 1-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-3-methylurea.
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]-3-methylurea?
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]-3-methylurea is CNC(=O)NC1CCN(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]-3-methylurea?
The InChIKey is AVFHBTODDUNHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O2S/c1-25-24(33)27-15-5-6-31(13-15)14-16-11-20-21(35-16)23(32-7-9-34-10-8-32)29-22(28-20)17-3-2-4-19-18(17)12-26-30-19/h2-4,11-12,15H,5-10,13-14H2,1H3,(H,26,30)(H2,25,27,33).
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]-3-methylurea?
1-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-3-methylurea has a molecular weight of 492.61 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 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]-3-methylurea is sourced from PubChem (CID 155534594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).