4-[2-(1H-indazol-4-yl)-6-[[4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine

C29H32N8OS — CID 57476922

IUPAC4-[2-(1H-indazol-4-yl)-6-[[4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
SMILESCc1cccc(CN2CCN(Cc3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)CC2)n1
InChIInChI=1S/C29H32N8OS/c1-20-4-2-5-21(31-20)18-35-8-10-36(11-9-35)19-22-16-26-27(39-22)29(37-12-14-38-15-13-37)33-28(32-26)23-6-3-7-25-24(23)17-30-34-25/h2-7,16-17H,8-15,18-19H2,1H3,(H,30,34)
InChIKeyINMRVNZNQYYCML-UHFFFAOYSA-N
MW540.70 g/mol
LogP4.09
Rot. Bonds6

About 4-[2-(1H-indazol-4-yl)-6-[[4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine

4-[2-(1H-indazol-4-yl)-6-[[4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine (PubChem CID 57476922) has the molecular formula C29H32N8OS and a molecular weight of 540.70 g/mol. Its IUPAC name is 4-[2-(1H-indazol-4-yl)-6-[[4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[2-(1H-indazol-4-yl)-6-[[4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
PubChem CID57476922
Molecular FormulaC29H32N8OS
Molecular Weight540.70 g/mol
Exact Mass540.24
IUPAC Name4-[2-(1H-indazol-4-yl)-6-[[4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
SMILESCc1cccc(CN2CCN(Cc3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)CC2)n1
InChIInChI=1S/C29H32N8OS/c1-20-4-2-5-21(31-20)18-35-8-10-36(11-9-35)19-22-16-26-27(39-22)29(37-12-14-38-15-13-37)33-28(32-26)23-6-3-7-25-24(23)17-30-34-25/h2-7,16-17H,8-15,18-19H2,1H3,(H,30,34)
InChIKeyINMRVNZNQYYCML-UHFFFAOYSA-N
XLogP4.09
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.70
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[2-(1H-indazol-4-yl)-6-[[4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-indazol-4-yl)-6-[[4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[2-(1H-indazol-4-yl)-6-[[4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine (CID 57476922) is 4-[2-(1H-indazol-4-yl)-6-[[4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[2-(1H-indazol-4-yl)-6-[[4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[2-(1H-indazol-4-yl)-6-[[4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine is Cc1cccc(CN2CCN(Cc3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)CC2)n1.
What is the InChIKey of 4-[2-(1H-indazol-4-yl)-6-[[4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
The InChIKey is INMRVNZNQYYCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8OS/c1-20-4-2-5-21(31-20)18-35-8-10-36(11-9-35)19-22-16-26-27(39-22)29(37-12-14-38-15-13-37)33-28(32-26)23-6-3-7-25-24(23)17-30-34-25/h2-7,16-17H,8-15,18-19H2,1H3,(H,30,34).
What are the key properties of 4-[2-(1H-indazol-4-yl)-6-[[4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
4-[2-(1H-indazol-4-yl)-6-[[4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine has a molecular weight of 540.70 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-indazol-4-yl)-6-[[4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 57476922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).