[5-[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone

C28H30N8O2S — CID 70820107

IUPAC[5-[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cncc(C3Cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4S3)c2)CC1
InChIInChI=1S/C28H30N8O2S/c1-34-5-7-36(8-6-34)28(37)19-13-18(15-29-16-19)24-14-23-25(39-24)27(35-9-11-38-12-10-35)32-26(31-23)20-3-2-4-22-21(20)17-30-33-22/h2-4,13,15-17,24H,5-12,14H2,1H3,(H,30,33)
InChIKeyCEHUODCSCOFVDJ-UHFFFAOYSA-N
MW542.67 g/mol
LogP3.03
Rot. Bonds4

About [5-[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone

[5-[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 70820107) has the molecular formula C28H30N8O2S and a molecular weight of 542.67 g/mol. Its IUPAC name is [5-[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID70820107
Molecular FormulaC28H30N8O2S
Molecular Weight542.67 g/mol
Exact Mass542.22
IUPAC Name[5-[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cncc(C3Cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4S3)c2)CC1
InChIInChI=1S/C28H30N8O2S/c1-34-5-7-36(8-6-34)28(37)19-13-18(15-29-16-19)24-14-23-25(39-24)27(35-9-11-38-12-10-35)32-26(31-23)20-3-2-4-22-21(20)17-30-33-22/h2-4,13,15-17,24H,5-12,14H2,1H3,(H,30,33)
InChIKeyCEHUODCSCOFVDJ-UHFFFAOYSA-N
XLogP3.03
TPSA103.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.67
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [5-[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [5-[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone (CID 70820107) is [5-[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [5-[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cncc(C3Cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4S3)c2)CC1.
What is the InChIKey of [5-[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is CEHUODCSCOFVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O2S/c1-34-5-7-36(8-6-34)28(37)19-13-18(15-29-16-19)24-14-23-25(39-24)27(35-9-11-38-12-10-35)32-26(31-23)20-3-2-4-22-21(20)17-30-33-22/h2-4,13,15-17,24H,5-12,14H2,1H3,(H,30,33).
What are the key properties of [5-[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
[5-[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 542.67 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,7-dihydrothieno[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 70820107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).