5,8-dimethyl-4-[(3S)-3-methylpiperidin-1-yl]pyrimido[5,4-b]indole

C18H22N4 — CID 40540340

IUPAC5,8-dimethyl-4-[(3S)-3-methylpiperidin-1-yl]pyrimido[5,4-b]indole
SMILESCc1ccc2c(c1)c1ncnc(N3CCC[C@H](C)C3)c1n2C
InChIInChI=1S/C18H22N4/c1-12-6-7-15-14(9-12)16-17(21(15)3)18(20-11-19-16)22-8-4-5-13(2)10-22/h6-7,9,11,13H,4-5,8,10H2,1-3H3/t13-/m0/s1
InChIKeyZJPYKGTWLHTNEA-ZDUSSCGKSA-N
MW294.40 g/mol
LogP3.67
Rot. Bonds1

About 5,8-dimethyl-4-[(3S)-3-methylpiperidin-1-yl]pyrimido[5,4-b]indole

5,8-dimethyl-4-[(3S)-3-methylpiperidin-1-yl]pyrimido[5,4-b]indole (PubChem CID 40540340) has the molecular formula C18H22N4 and a molecular weight of 294.40 g/mol. Its IUPAC name is 5,8-dimethyl-4-[(3S)-3-methylpiperidin-1-yl]pyrimido[5,4-b]indole.

Molecular Properties

Compound Name5,8-dimethyl-4-[(3S)-3-methylpiperidin-1-yl]pyrimido[5,4-b]indole
PubChem CID40540340
Molecular FormulaC18H22N4
Molecular Weight294.40 g/mol
Exact Mass294.18
IUPAC Name5,8-dimethyl-4-[(3S)-3-methylpiperidin-1-yl]pyrimido[5,4-b]indole
SMILESCc1ccc2c(c1)c1ncnc(N3CCC[C@H](C)C3)c1n2C
InChIInChI=1S/C18H22N4/c1-12-6-7-15-14(9-12)16-17(21(15)3)18(20-11-19-16)22-8-4-5-13(2)10-22/h6-7,9,11,13H,4-5,8,10H2,1-3H3/t13-/m0/s1
InChIKeyZJPYKGTWLHTNEA-ZDUSSCGKSA-N
XLogP3.67
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5,8-dimethyl-4-(3-methylpiperidin-1-yl)pyrimido[5,4-b]indole
CID 3405049
1-(2,5-dimethylphenyl)-4-[(3R)-3-methylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 26841838
9-cyclopropyl-6-(3-methylpiperidin-1-yl)purine
CID 163354022
8-bromo-4-[(3S)-3-methylpiperidin-1-yl]-5H-pyrimido[5,4-b]indole
CID 921248
7-methoxy-4-(3-methylpiperidin-1-yl)quinazoline
CID 110433305
4-[(3R)-3-methylpiperidin-1-yl]quinazoline-7-carboxylic acid
CID 1414117
5-fluoro-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-4-amine
CID 138511335
4-(3,5-dimethylphenoxy)-6-(3-methylpiperidin-1-yl)pyrimidin-5-amine
CID 22540701
1-[6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]azepane
CID 23489697
5,6-dimethyl-4-(3-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine
CID 2973940
6-methyl-4-(3-methylsulfanylazepan-1-yl)quinazoline
CID 133395119
6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine
CID 7067023

Frequently Asked Questions

What is the IUPAC name of 5,8-dimethyl-4-[(3S)-3-methylpiperidin-1-yl]pyrimido[5,4-b]indole?
The IUPAC name of 5,8-dimethyl-4-[(3S)-3-methylpiperidin-1-yl]pyrimido[5,4-b]indole (CID 40540340) is 5,8-dimethyl-4-[(3S)-3-methylpiperidin-1-yl]pyrimido[5,4-b]indole.
What is the SMILES notation for 5,8-dimethyl-4-[(3S)-3-methylpiperidin-1-yl]pyrimido[5,4-b]indole?
The canonical SMILES for 5,8-dimethyl-4-[(3S)-3-methylpiperidin-1-yl]pyrimido[5,4-b]indole is Cc1ccc2c(c1)c1ncnc(N3CCC[C@H](C)C3)c1n2C.
What is the InChIKey of 5,8-dimethyl-4-[(3S)-3-methylpiperidin-1-yl]pyrimido[5,4-b]indole?
The InChIKey is ZJPYKGTWLHTNEA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N4/c1-12-6-7-15-14(9-12)16-17(21(15)3)18(20-11-19-16)22-8-4-5-13(2)10-22/h6-7,9,11,13H,4-5,8,10H2,1-3H3/t13-/m0/s1.
What are the key properties of 5,8-dimethyl-4-[(3S)-3-methylpiperidin-1-yl]pyrimido[5,4-b]indole?
5,8-dimethyl-4-[(3S)-3-methylpiperidin-1-yl]pyrimido[5,4-b]indole has a molecular weight of 294.40 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dimethyl-4-[(3S)-3-methylpiperidin-1-yl]pyrimido[5,4-b]indole is sourced from PubChem (CID 40540340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).