8-fluoro-4-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5H-pyrimido[5,4-b]indole

C22H22FN5O — CID 6582356

IUPAC8-fluoro-4-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5H-pyrimido[5,4-b]indole
SMILESCOc1cccc(N2CCN(c3ncnc4c3[nH]c3ccc(F)cc34)C[C@@H]2C)c1
InChIInChI=1S/C22H22FN5O/c1-14-12-27(8-9-28(14)16-4-3-5-17(11-16)29-2)22-21-20(24-13-25-22)18-10-15(23)6-7-19(18)26-21/h3-7,10-11,13-14,26H,8-9,12H2,1-2H3/t14-/m0/s1
InChIKeyLKIZLUUZCMZBLW-AWEZNQCLSA-N
MW391.45 g/mol
LogP3.97
Rot. Bonds3

About 8-fluoro-4-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5H-pyrimido[5,4-b]indole

8-fluoro-4-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5H-pyrimido[5,4-b]indole (PubChem CID 6582356) has the molecular formula C22H22FN5O and a molecular weight of 391.45 g/mol. Its IUPAC name is 8-fluoro-4-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name8-fluoro-4-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5H-pyrimido[5,4-b]indole
PubChem CID6582356
Molecular FormulaC22H22FN5O
Molecular Weight391.45 g/mol
Exact Mass391.18
IUPAC Name8-fluoro-4-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5H-pyrimido[5,4-b]indole
SMILESCOc1cccc(N2CCN(c3ncnc4c3[nH]c3ccc(F)cc34)C[C@@H]2C)c1
InChIInChI=1S/C22H22FN5O/c1-14-12-27(8-9-28(14)16-4-3-5-17(11-16)29-2)22-21-20(24-13-25-22)18-10-15(23)6-7-19(18)26-21/h3-7,10-11,13-14,26H,8-9,12H2,1-2H3/t14-/m0/s1
InChIKeyLKIZLUUZCMZBLW-AWEZNQCLSA-N
XLogP3.97
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-fluoro-4-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5H-pyrimido[5,4-b]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-methoxy-4-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5H-pyrimido[5,4-b]indole
CID 3818506
4-[4-(3-methoxyphenyl)piperazin-1-yl]-8-methyl-5H-pyrimido[5,4-b]indole
CID 3851961
8-fluoro-4-(4-methylpiperazin-4-ium-1-yl)-5H-pyrimido[5,4-b]indole
CID 6956988
5-ethyl-4-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 166394513
4-[4-(4-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole;hydrochloride
CID 139771280
8-ethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole
CID 2031324
4-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 1234019
4-[4-[3-(fluoromethyl)phenyl]piperazin-1-yl]-7,8-dimethoxy-5H-pyrimido[5,4-b]indole
CID 70992721
2-[(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 46395871
(1R,9S)-11-(8-methoxy-5H-pyrimido[5,4-b]indol-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99978824
8-chloro-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole
CID 940179
8-chloro-4-[4-(2-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole
CID 3798373

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-4-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5H-pyrimido[5,4-b]indole?
The IUPAC name of 8-fluoro-4-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5H-pyrimido[5,4-b]indole (CID 6582356) is 8-fluoro-4-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 8-fluoro-4-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 8-fluoro-4-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5H-pyrimido[5,4-b]indole is COc1cccc(N2CCN(c3ncnc4c3[nH]c3ccc(F)cc34)C[C@@H]2C)c1.
What is the InChIKey of 8-fluoro-4-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5H-pyrimido[5,4-b]indole?
The InChIKey is LKIZLUUZCMZBLW-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22FN5O/c1-14-12-27(8-9-28(14)16-4-3-5-17(11-16)29-2)22-21-20(24-13-25-22)18-10-15(23)6-7-19(18)26-21/h3-7,10-11,13-14,26H,8-9,12H2,1-2H3/t14-/m0/s1.
What are the key properties of 8-fluoro-4-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5H-pyrimido[5,4-b]indole?
8-fluoro-4-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5H-pyrimido[5,4-b]indole has a molecular weight of 391.45 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-4-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 6582356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).