4-[(3R)-4-amino-3-methylpiperidin-1-yl]-6-fluoro-N,2-dimethyl-9H-pyrimido[4,5-b]indol-8-amine

C18H23FN6 — CID 142439457

IUPAC4-[(3R)-4-amino-3-methylpiperidin-1-yl]-6-fluoro-N,2-dimethyl-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(C)nc(N3CCC(N)[C@H](C)C3)c12
InChIInChI=1S/C18H23FN6/c1-9-8-25(5-4-13(9)20)18-15-12-6-11(19)7-14(21-3)16(12)24-17(15)22-10(2)23-18/h6-7,9,13,21H,4-5,8,20H2,1-3H3,(H,22,23,24)/t9-,13?/m1/s1
InChIKeyXNRDFNAOYJDDLH-CGCSKFHYSA-N
MW342.42 g/mol
LogP2.77
Rot. Bonds2

About 4-[(3R)-4-amino-3-methylpiperidin-1-yl]-6-fluoro-N,2-dimethyl-9H-pyrimido[4,5-b]indol-8-amine

4-[(3R)-4-amino-3-methylpiperidin-1-yl]-6-fluoro-N,2-dimethyl-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 142439457) has the molecular formula C18H23FN6 and a molecular weight of 342.42 g/mol. Its IUPAC name is 4-[(3R)-4-amino-3-methylpiperidin-1-yl]-6-fluoro-N,2-dimethyl-9H-pyrimido[4,5-b]indol-8-amine.

Molecular Properties

Compound Name4-[(3R)-4-amino-3-methylpiperidin-1-yl]-6-fluoro-N,2-dimethyl-9H-pyrimido[4,5-b]indol-8-amine
PubChem CID142439457
Molecular FormulaC18H23FN6
Molecular Weight342.42 g/mol
Exact Mass342.20
IUPAC Name4-[(3R)-4-amino-3-methylpiperidin-1-yl]-6-fluoro-N,2-dimethyl-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(C)nc(N3CCC(N)[C@H](C)C3)c12
InChIInChI=1S/C18H23FN6/c1-9-8-25(5-4-13(9)20)18-15-12-6-11(19)7-14(21-3)16(12)24-17(15)22-10(2)23-18/h6-7,9,13,21H,4-5,8,20H2,1-3H3,(H,22,23,24)/t9-,13?/m1/s1
InChIKeyXNRDFNAOYJDDLH-CGCSKFHYSA-N
XLogP2.77
TPSA82.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[(3R)-4-amino-3-methylpiperidin-1-yl]-6-fluoro-N,2-dimethyl-9H-pyrimido[4,5-b]indol-8-amine with MolForge

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Related Compounds

4-(3-aminopyrrolidin-1-yl)-6-fluoro-N-methyl-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-amine
CID 121304788
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
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-[(3R)-4-amino-3-methylpiperidin-1-yl]-2-(2-ethylpyrimidin-5-yl)oxy-6-fluoro-N,5-dimethyl-9H-pyrimido[4,5-b]indol-8-amine
CID 144590024
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
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-(3-aminopiperidin-1-yl)-6-fluoro-N-methyl-2-(1,5-naphthyridin-3-yloxy)-9H-pyrimido[4,5-b]indol-8-amine
CID 123939538
2-amino-N-[[4-(3-aminopyrrolidin-1-yl)-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]methyl]-1,3-oxazole-5-carboxamide
CID 121315500
4-(6-amino-3-azabicyclo[3.2.0]heptan-3-yl)-6-fluoro-N-methyl-2-[2-(methylamino)pyrimidin-5-yl]oxy-9H-pyrimido[4,5-b]indol-8-amine
CID 155370937
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
3-[6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol
CID 122450726
5-[4-(3-aminopyrrolidin-1-yl)-6-fluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile
CID 146641609

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-4-amino-3-methylpiperidin-1-yl]-6-fluoro-N,2-dimethyl-9H-pyrimido[4,5-b]indol-8-amine?
The IUPAC name of 4-[(3R)-4-amino-3-methylpiperidin-1-yl]-6-fluoro-N,2-dimethyl-9H-pyrimido[4,5-b]indol-8-amine (CID 142439457) is 4-[(3R)-4-amino-3-methylpiperidin-1-yl]-6-fluoro-N,2-dimethyl-9H-pyrimido[4,5-b]indol-8-amine.
What is the SMILES notation for 4-[(3R)-4-amino-3-methylpiperidin-1-yl]-6-fluoro-N,2-dimethyl-9H-pyrimido[4,5-b]indol-8-amine?
The canonical SMILES for 4-[(3R)-4-amino-3-methylpiperidin-1-yl]-6-fluoro-N,2-dimethyl-9H-pyrimido[4,5-b]indol-8-amine is CNc1cc(F)cc2c1[nH]c1nc(C)nc(N3CCC(N)[C@H](C)C3)c12.
What is the InChIKey of 4-[(3R)-4-amino-3-methylpiperidin-1-yl]-6-fluoro-N,2-dimethyl-9H-pyrimido[4,5-b]indol-8-amine?
The InChIKey is XNRDFNAOYJDDLH-CGCSKFHYSA-N. The full InChI is InChI=1S/C18H23FN6/c1-9-8-25(5-4-13(9)20)18-15-12-6-11(19)7-14(21-3)16(12)24-17(15)22-10(2)23-18/h6-7,9,13,21H,4-5,8,20H2,1-3H3,(H,22,23,24)/t9-,13?/m1/s1.
What are the key properties of 4-[(3R)-4-amino-3-methylpiperidin-1-yl]-6-fluoro-N,2-dimethyl-9H-pyrimido[4,5-b]indol-8-amine?
4-[(3R)-4-amino-3-methylpiperidin-1-yl]-6-fluoro-N,2-dimethyl-9H-pyrimido[4,5-b]indol-8-amine has a molecular weight of 342.42 g/mol, XLogP of 2.77, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-4-amino-3-methylpiperidin-1-yl]-6-fluoro-N,2-dimethyl-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 142439457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).