7-[4-[(3S)-3-methylpiperazin-1-yl]cyclohexyl]-5-(4-phenoxyphenyl)thieno[3,4-d]pyrimidin-3-ium-4-amine

C29H34N5OS+ — CID 178016158

IUPAC7-[4-[(3S)-3-methylpiperazin-1-yl]cyclohexyl]-5-(4-phenoxyphenyl)thieno[3,4-d]pyrimidin-3-ium-4-amine
SMILESC[C@H]1CN(C2CCC(c3sc(-c4ccc(Oc5ccccc5)cc4)c4c(N)[nH+]cnc34)CC2)CCN1
InChIInChI=1S/C29H33N5OS/c1-19-17-34(16-15-31-19)22-11-7-21(8-12-22)28-26-25(29(30)33-18-32-26)27(36-28)20-9-13-24(14-10-20)35-23-5-3-2-4-6-23/h2-6,9-10,13-14,18-19,21-22,31H,7-8,11-12,15-17H2,1H3,(H2,30,32,33)/p+1/t19-,21?,22?/m0/s1
InChIKeyRVSMASITKHFZKI-KPQWGBOZSA-O
MW500.69 g/mol
LogP5.47
Rot. Bonds5

About 7-[4-[(3S)-3-methylpiperazin-1-yl]cyclohexyl]-5-(4-phenoxyphenyl)thieno[3,4-d]pyrimidin-3-ium-4-amine

7-[4-[(3S)-3-methylpiperazin-1-yl]cyclohexyl]-5-(4-phenoxyphenyl)thieno[3,4-d]pyrimidin-3-ium-4-amine (PubChem CID 178016158) has the molecular formula C29H34N5OS+ and a molecular weight of 500.69 g/mol. Its IUPAC name is 7-[4-[(3S)-3-methylpiperazin-1-yl]cyclohexyl]-5-(4-phenoxyphenyl)thieno[3,4-d]pyrimidin-3-ium-4-amine.

Molecular Properties

Compound Name7-[4-[(3S)-3-methylpiperazin-1-yl]cyclohexyl]-5-(4-phenoxyphenyl)thieno[3,4-d]pyrimidin-3-ium-4-amine
PubChem CID178016158
Molecular FormulaC29H34N5OS+
Molecular Weight500.69 g/mol
Exact Mass500.25
IUPAC Name7-[4-[(3S)-3-methylpiperazin-1-yl]cyclohexyl]-5-(4-phenoxyphenyl)thieno[3,4-d]pyrimidin-3-ium-4-amine
SMILESC[C@H]1CN(C2CCC(c3sc(-c4ccc(Oc5ccccc5)cc4)c4c(N)[nH+]cnc34)CC2)CCN1
InChIInChI=1S/C29H33N5OS/c1-19-17-34(16-15-31-19)22-11-7-21(8-12-22)28-26-25(29(30)33-18-32-26)27(36-28)20-9-13-24(14-10-20)35-23-5-3-2-4-6-23/h2-6,9-10,13-14,18-19,21-22,31H,7-8,11-12,15-17H2,1H3,(H2,30,32,33)/p+1/t19-,21?,22?/m0/s1
InChIKeyRVSMASITKHFZKI-KPQWGBOZSA-O
XLogP5.47
TPSA77.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.69
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-cyclohexyl-5-(4-phenoxyphenyl)thieno[3,4-d]pyrimidin-4-amine
CID 177157791
4-[3-[[4-[4-[4-amino-5-(4-phenoxyphenyl)thieno[3,4-d]pyrimidin-7-yl]cyclohexyl]piperazin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 177157821
1-cyclopropyl-3-methylpiperazine
CID 64926788
3-methyl-1-(4-phenoxyphenyl)-1,4-diazepane
CID 64941712
1-[4-[3-(4-phenoxyphenyl)pyrazol-1-yl]cyclohexyl]piperazine
CID 90969978
1-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 162719641
(2-methylphenyl)-[4-[(3R)-3-methylpiperazin-1-yl]piperidin-1-yl]methanone
CID 12967155
3-(4-phenoxyphenyl)-1-[1-(1-piperidin-4-ylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 139945625
1-[4-[4-(azetidin-3-yl)piperazin-1-yl]cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 162719607
7-[3-(4-methylpiperazin-1-yl)cyclopentyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 10234440
(3R)-1-cycloheptyl-3-methylpiperazine
CID 95437868
4-isocyano-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(4-phenoxyphenyl)pyrazol-5-amine
CID 167362366

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(3S)-3-methylpiperazin-1-yl]cyclohexyl]-5-(4-phenoxyphenyl)thieno[3,4-d]pyrimidin-3-ium-4-amine?
The IUPAC name of 7-[4-[(3S)-3-methylpiperazin-1-yl]cyclohexyl]-5-(4-phenoxyphenyl)thieno[3,4-d]pyrimidin-3-ium-4-amine (CID 178016158) is 7-[4-[(3S)-3-methylpiperazin-1-yl]cyclohexyl]-5-(4-phenoxyphenyl)thieno[3,4-d]pyrimidin-3-ium-4-amine.
What is the SMILES notation for 7-[4-[(3S)-3-methylpiperazin-1-yl]cyclohexyl]-5-(4-phenoxyphenyl)thieno[3,4-d]pyrimidin-3-ium-4-amine?
The canonical SMILES for 7-[4-[(3S)-3-methylpiperazin-1-yl]cyclohexyl]-5-(4-phenoxyphenyl)thieno[3,4-d]pyrimidin-3-ium-4-amine is C[C@H]1CN(C2CCC(c3sc(-c4ccc(Oc5ccccc5)cc4)c4c(N)[nH+]cnc34)CC2)CCN1.
What is the InChIKey of 7-[4-[(3S)-3-methylpiperazin-1-yl]cyclohexyl]-5-(4-phenoxyphenyl)thieno[3,4-d]pyrimidin-3-ium-4-amine?
The InChIKey is RVSMASITKHFZKI-KPQWGBOZSA-O. The full InChI is InChI=1S/C29H33N5OS/c1-19-17-34(16-15-31-19)22-11-7-21(8-12-22)28-26-25(29(30)33-18-32-26)27(36-28)20-9-13-24(14-10-20)35-23-5-3-2-4-6-23/h2-6,9-10,13-14,18-19,21-22,31H,7-8,11-12,15-17H2,1H3,(H2,30,32,33)/p+1/t19-,21?,22?/m0/s1.
What are the key properties of 7-[4-[(3S)-3-methylpiperazin-1-yl]cyclohexyl]-5-(4-phenoxyphenyl)thieno[3,4-d]pyrimidin-3-ium-4-amine?
7-[4-[(3S)-3-methylpiperazin-1-yl]cyclohexyl]-5-(4-phenoxyphenyl)thieno[3,4-d]pyrimidin-3-ium-4-amine has a molecular weight of 500.69 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(3S)-3-methylpiperazin-1-yl]cyclohexyl]-5-(4-phenoxyphenyl)thieno[3,4-d]pyrimidin-3-ium-4-amine is sourced from PubChem (CID 178016158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).