4-(4-aminopiperidin-1-yl)-6-fluoro-N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine

C19H21FN8OS — CID 144589992

IUPAC4-(4-aminopiperidin-1-yl)-6-fluoro-N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3nnc(C)s3)nc(N3CCC(N)CC3)c12
InChIInChI=1S/C19H21FN8OS/c1-9-26-27-19(30-9)29-18-24-16-14(17(25-18)28-5-3-11(21)4-6-28)12-7-10(20)8-13(22-2)15(12)23-16/h7-8,11,22H,3-6,21H2,1-2H3,(H,23,24,25)
InChIKeyICRXWHSVRHRCAN-UHFFFAOYSA-N
MW428.50 g/mol
LogP3.17
Rot. Bonds4

About 4-(4-aminopiperidin-1-yl)-6-fluoro-N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine

4-(4-aminopiperidin-1-yl)-6-fluoro-N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 144589992) has the molecular formula C19H21FN8OS and a molecular weight of 428.50 g/mol. Its IUPAC name is 4-(4-aminopiperidin-1-yl)-6-fluoro-N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine.

Molecular Properties

Compound Name4-(4-aminopiperidin-1-yl)-6-fluoro-N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine
PubChem CID144589992
Molecular FormulaC19H21FN8OS
Molecular Weight428.50 g/mol
Exact Mass428.15
IUPAC Name4-(4-aminopiperidin-1-yl)-6-fluoro-N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3nnc(C)s3)nc(N3CCC(N)CC3)c12
InChIInChI=1S/C19H21FN8OS/c1-9-26-27-19(30-9)29-18-24-16-14(17(25-18)28-5-3-11(21)4-6-28)12-7-10(20)8-13(22-2)15(12)23-16/h7-8,11,22H,3-6,21H2,1-2H3,(H,23,24,25)
InChIKeyICRXWHSVRHRCAN-UHFFFAOYSA-N
XLogP3.17
TPSA117.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-(4-aminopiperidin-1-yl)-6-fluoro-N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine with MolForge

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Related Compounds

6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-4-piperidin-1-yl-9H-pyrimido[4,5-b]indol-8-amine
CID 123305073
4-(4-aminopiperidin-1-yl)-6-fluoro-8-N-methyl-2-N-pyridin-3-yl-9H-pyrimido[4,5-b]indole-2,8-diamine
CID 90066429
4-(3-aminopiperidin-1-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine
CID 123939538
4-(3-aminopyrrolidin-1-yl)-6-fluoro-N-methyl-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-amine
CID 121304788
4-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
CID 155370962
4-[(3R)-4-amino-3-methylpiperidin-1-yl]-6-fluoro-N,2-dimethyl-9H-pyrimido[4,5-b]indol-8-amine
CID 142439457
4-[(3R)-3-amino-6-azaspiro[3.4]octan-6-yl]-6-fluoro-N-methyl-2-[2-(methylamino)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-amine
CID 90066500
4-(4-aminopiperidin-1-yl)-6-fluoro-8-N-methyl-2-N-pyrido[2,3-b]pyrazin-7-yl-9H-pyrimido[4,5-b]indole-2,8-diamine
CID 144589872
4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-N-methyl-2-[(5-methylsulfinyl-3-pyridinyl)oxy]-9H-pyrimido[4,5-b]indol-8-amine
CID 155371018
4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-2-[2-(dimethylamino)pyrimidin-5-yl]oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
CID 155371004
4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-tert-butylpyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
CID 149323476
ethane;[1-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]piperidin-4-yl]carbamoyloxymethoxyphosphinous acid
CID 144589989

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminopiperidin-1-yl)-6-fluoro-N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine?
The IUPAC name of 4-(4-aminopiperidin-1-yl)-6-fluoro-N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine (CID 144589992) is 4-(4-aminopiperidin-1-yl)-6-fluoro-N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine.
What is the SMILES notation for 4-(4-aminopiperidin-1-yl)-6-fluoro-N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine?
The canonical SMILES for 4-(4-aminopiperidin-1-yl)-6-fluoro-N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine is CNc1cc(F)cc2c1[nH]c1nc(Oc3nnc(C)s3)nc(N3CCC(N)CC3)c12.
What is the InChIKey of 4-(4-aminopiperidin-1-yl)-6-fluoro-N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine?
The InChIKey is ICRXWHSVRHRCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN8OS/c1-9-26-27-19(30-9)29-18-24-16-14(17(25-18)28-5-3-11(21)4-6-28)12-7-10(20)8-13(22-2)15(12)23-16/h7-8,11,22H,3-6,21H2,1-2H3,(H,23,24,25).
What are the key properties of 4-(4-aminopiperidin-1-yl)-6-fluoro-N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine?
4-(4-aminopiperidin-1-yl)-6-fluoro-N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine has a molecular weight of 428.50 g/mol, XLogP of 3.17, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminopiperidin-1-yl)-6-fluoro-N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 144589992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).