1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carboxylic acid

C18H23F2N5O2 — CID 118425876

IUPAC1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carboxylic acid
SMILESCN(C)C1(C(=O)O)CCN(c2ncnc3[nH]c4c(c23)CC(F)(F)CC4)CC1
InChIInChI=1S/C18H23F2N5O2/c1-24(2)17(16(26)27)5-7-25(8-6-17)15-13-11-9-18(19,20)4-3-12(11)23-14(13)21-10-22-15/h10H,3-9H2,1-2H3,(H,26,27)(H,21,22,23)
InChIKeyKGUCVGSRHRRLBB-UHFFFAOYSA-N
MW379.41 g/mol
LogP2.07
Rot. Bonds3

About 1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carboxylic acid

1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carboxylic acid (PubChem CID 118425876) has the molecular formula C18H23F2N5O2 and a molecular weight of 379.41 g/mol. Its IUPAC name is 1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carboxylic acid
PubChem CID118425876
Molecular FormulaC18H23F2N5O2
Molecular Weight379.41 g/mol
Exact Mass379.18
IUPAC Name1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carboxylic acid
SMILESCN(C)C1(C(=O)O)CCN(c2ncnc3[nH]c4c(c23)CC(F)(F)CC4)CC1
InChIInChI=1S/C18H23F2N5O2/c1-24(2)17(16(26)27)5-7-25(8-6-17)15-13-11-9-18(19,20)4-3-12(11)23-14(13)21-10-22-15/h10H,3-9H2,1-2H3,(H,26,27)(H,21,22,23)
InChIKeyKGUCVGSRHRRLBB-UHFFFAOYSA-N
XLogP2.07
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxylic acid
CID 118425805
4-(dimethylamino)-N-(2-fluorophenyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide
CID 127047397
4-(dimethylamino)-N-(3-fluorophenyl)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide
CID 127047270
[3-[[4-(dimethylamino)-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate
CID 127047267
4-(dimethylamino)-N-[3-(1H-pyrazol-5-yl)phenyl]-1-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)piperidine-4-carboxamide
CID 127045879
4-(dimethylamino)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-phenylpiperidine-4-carboxamide
CID 123468186
4-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 141207495
6-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid
CID 166352498
propan-2-yl 3-[[4-[(dimethylamino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189160
3-methoxy-1-(5-methoxyquinazolin-4-yl)pyrrolidine-3-carboxylic acid
CID 154771473
3-(4-fluorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 167793802
N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-4-hydroxy-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 170507344

Frequently Asked Questions

What is the IUPAC name of 1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carboxylic acid?
The IUPAC name of 1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carboxylic acid (CID 118425876) is 1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carboxylic acid is CN(C)C1(C(=O)O)CCN(c2ncnc3[nH]c4c(c23)CC(F)(F)CC4)CC1.
What is the InChIKey of 1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carboxylic acid?
The InChIKey is KGUCVGSRHRRLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N5O2/c1-24(2)17(16(26)27)5-7-25(8-6-17)15-13-11-9-18(19,20)4-3-12(11)23-14(13)21-10-22-15/h10H,3-9H2,1-2H3,(H,26,27)(H,21,22,23).
What are the key properties of 1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carboxylic acid?
1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carboxylic acid has a molecular weight of 379.41 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,6-difluoro-5,7,8,9-tetrahydropyrimido[4,5-b]indol-4-yl)-4-(dimethylamino)piperidine-4-carboxylic acid is sourced from PubChem (CID 118425876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).