4-[2-(6-fluoro-6,7-dihydro-1H-indol-4-yl)-6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholin-4-ium

C28H36FN6OS+ — CID 143565882

IUPAC4-[2-(6-fluoro-6,7-dihydro-1H-indol-4-yl)-6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholin-4-ium
SMILESFC1C=C(c2nc([NH+]3CCOCC3)c3sc(CN4CCC(N5CCCC5)CC4)cc3n2)c2cc[nH]c2C1
InChIInChI=1S/C28H35FN6OS/c29-19-15-23(22-3-6-30-24(22)16-19)27-31-25-17-21(37-26(25)28(32-27)35-11-13-36-14-12-35)18-33-9-4-20(5-10-33)34-7-1-2-8-34/h3,6,15,17,19-20,30H,1-2,4-5,7-14,16,18H2/p+1
InChIKeyHLRZTQRJWNPRKU-UHFFFAOYSA-O
MW523.70 g/mol
LogP2.95
Rot. Bonds5

About 4-[2-(6-fluoro-6,7-dihydro-1H-indol-4-yl)-6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholin-4-ium

4-[2-(6-fluoro-6,7-dihydro-1H-indol-4-yl)-6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholin-4-ium (PubChem CID 143565882) has the molecular formula C28H36FN6OS+ and a molecular weight of 523.70 g/mol. Its IUPAC name is 4-[2-(6-fluoro-6,7-dihydro-1H-indol-4-yl)-6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholin-4-ium.

Molecular Properties

Compound Name4-[2-(6-fluoro-6,7-dihydro-1H-indol-4-yl)-6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholin-4-ium
PubChem CID143565882
Molecular FormulaC28H36FN6OS+
Molecular Weight523.70 g/mol
Exact Mass523.26
IUPAC Name4-[2-(6-fluoro-6,7-dihydro-1H-indol-4-yl)-6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholin-4-ium
SMILESFC1C=C(c2nc([NH+]3CCOCC3)c3sc(CN4CCC(N5CCCC5)CC4)cc3n2)c2cc[nH]c2C1
InChIInChI=1S/C28H35FN6OS/c29-19-15-23(22-3-6-30-24(22)16-19)27-31-25-17-21(37-26(25)28(32-27)35-11-13-36-14-12-35)18-33-9-4-20(5-10-33)34-7-1-2-8-34/h3,6,15,17,19-20,30H,1-2,4-5,7-14,16,18H2/p+1
InChIKeyHLRZTQRJWNPRKU-UHFFFAOYSA-O
XLogP2.95
TPSA61.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.70
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[2-(6-fluoro-6,7-dihydro-1H-indol-4-yl)-6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholin-4-ium with MolForge

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Related Compounds

PI-3065
CID 24937012
5-(6-{[4-(Methylsulfonyl)piperazin-1-Yl]methyl}-4-Morpholin-4-Ylthieno[3,2-D]pyrimidin-2-Yl)pyridin-2-Amine
CID 44620965
5-(6-(2-Aminopropan-2-yl)-4-morpholinothieno[3,2-d]pyrimidin-2-yl)pyrimidin-2-amine
CID 25109014
5-(4-Morpholino-thieno[3,2-d]pyrimidin-2-yl)pyrimidin-2-amine
CID 25109202
1-(4-(4-(8-Oxa-3-azabicyclo[3.2.1]octan-3-yl)thieno[3,2-d]pyrimidin-2-yl)phenyl)-3-(pyridin-4-yl)urea
CID 46227579
5-(6-(3-(Methylsulfonyl)phenyl)-4-morpholinothieno[3,2-d]pyrimidin-2-yl)pyrimidin-2-amine
CID 46865531
N-((2-(2-aminopyrimidin-5-yl)-4-morpholinothieno[3,2-d]pyrimidin-6-yl)methyl)-N-methylacetamide
CID 46886361
2-Methyl-2-(4-((4-morpholino-2-(1h-pyrrolo[2,3-c]pyridin-4-yl)thieno[3,2-d]pyrimidin-6-yl)methyl)piperazin-1-yl)propanamide
CID 49834039
2-[4-[[2-(6-fluoro-1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide
CID 57506726
4-[6-[[(5aR,9aS)-1-(trifluoromethyl)-5,5a,6,8,9,9a-hexahydro-4H-[1,2,4]triazolo[4,3-a][1,6]naphthyridin-7-yl]methyl]-2-(1H-indol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 137633081
4-[6-[[(5aS,9aS)-1-methyl-5,5a,6,8,9,9a-hexahydro-4H-[1,2,4]triazolo[4,3-a][1,6]naphthyridin-7-yl]methyl]-2-(1H-indol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 137635017
4-[6-[[(5aR,9aS)-1-methyl-5,5a,6,8,9,9a-hexahydro-4H-[1,2,4]triazolo[4,3-a][1,6]naphthyridin-7-yl]methyl]-2-(1H-indol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 137648826

Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-fluoro-6,7-dihydro-1H-indol-4-yl)-6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholin-4-ium?
The IUPAC name of 4-[2-(6-fluoro-6,7-dihydro-1H-indol-4-yl)-6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholin-4-ium (CID 143565882) is 4-[2-(6-fluoro-6,7-dihydro-1H-indol-4-yl)-6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholin-4-ium.
What is the SMILES notation for 4-[2-(6-fluoro-6,7-dihydro-1H-indol-4-yl)-6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholin-4-ium?
The canonical SMILES for 4-[2-(6-fluoro-6,7-dihydro-1H-indol-4-yl)-6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholin-4-ium is FC1C=C(c2nc([NH+]3CCOCC3)c3sc(CN4CCC(N5CCCC5)CC4)cc3n2)c2cc[nH]c2C1.
What is the InChIKey of 4-[2-(6-fluoro-6,7-dihydro-1H-indol-4-yl)-6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholin-4-ium?
The InChIKey is HLRZTQRJWNPRKU-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H35FN6OS/c29-19-15-23(22-3-6-30-24(22)16-19)27-31-25-17-21(37-26(25)28(32-27)35-11-13-36-14-12-35)18-33-9-4-20(5-10-33)34-7-1-2-8-34/h3,6,15,17,19-20,30H,1-2,4-5,7-14,16,18H2/p+1.
What are the key properties of 4-[2-(6-fluoro-6,7-dihydro-1H-indol-4-yl)-6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholin-4-ium?
4-[2-(6-fluoro-6,7-dihydro-1H-indol-4-yl)-6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholin-4-ium has a molecular weight of 523.70 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-fluoro-6,7-dihydro-1H-indol-4-yl)-6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholin-4-ium is sourced from PubChem (CID 143565882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).