4-[(3S)-3-(aminomethyl)piperidin-1-yl]-N-ethyl-5,6-difluoro-3-(2-methoxypyrimidin-5-yl)-9H-pyrido[2,3-b]indol-8-amine

C24H27F2N7O — CID 146641278

IUPAC4-[(3S)-3-(aminomethyl)piperidin-1-yl]-N-ethyl-5,6-difluoro-3-(2-methoxypyrimidin-5-yl)-9H-pyrido[2,3-b]indol-8-amine
SMILESCCNc1cc(F)c(F)c2c1[nH]c1ncc(-c3cnc(OC)nc3)c(N3CCC[C@@H](CN)C3)c12
InChIInChI=1S/C24H27F2N7O/c1-3-28-17-7-16(25)20(26)18-19-22(33-6-4-5-13(8-27)12-33)15(11-29-23(19)32-21(17)18)14-9-30-24(34-2)31-10-14/h7,9-11,13,28H,3-6,8,12,27H2,1-2H3,(H,29,32)/t13-/m0/s1
InChIKeyKAIUTNCTIKAWRB-ZDUSSCGKSA-N
MW467.52 g/mol
LogP4.07
Rot. Bonds6

About 4-[(3S)-3-(aminomethyl)piperidin-1-yl]-N-ethyl-5,6-difluoro-3-(2-methoxypyrimidin-5-yl)-9H-pyrido[2,3-b]indol-8-amine

4-[(3S)-3-(aminomethyl)piperidin-1-yl]-N-ethyl-5,6-difluoro-3-(2-methoxypyrimidin-5-yl)-9H-pyrido[2,3-b]indol-8-amine (PubChem CID 146641278) has the molecular formula C24H27F2N7O and a molecular weight of 467.52 g/mol. Its IUPAC name is 4-[(3S)-3-(aminomethyl)piperidin-1-yl]-N-ethyl-5,6-difluoro-3-(2-methoxypyrimidin-5-yl)-9H-pyrido[2,3-b]indol-8-amine.

Molecular Properties

Compound Name4-[(3S)-3-(aminomethyl)piperidin-1-yl]-N-ethyl-5,6-difluoro-3-(2-methoxypyrimidin-5-yl)-9H-pyrido[2,3-b]indol-8-amine
PubChem CID146641278
Molecular FormulaC24H27F2N7O
Molecular Weight467.52 g/mol
Exact Mass467.22
IUPAC Name4-[(3S)-3-(aminomethyl)piperidin-1-yl]-N-ethyl-5,6-difluoro-3-(2-methoxypyrimidin-5-yl)-9H-pyrido[2,3-b]indol-8-amine
SMILESCCNc1cc(F)c(F)c2c1[nH]c1ncc(-c3cnc(OC)nc3)c(N3CCC[C@@H](CN)C3)c12
InChIInChI=1S/C24H27F2N7O/c1-3-28-17-7-16(25)20(26)18-19-22(33-6-4-5-13(8-27)12-33)15(11-29-23(19)32-21(17)18)14-9-30-24(34-2)31-10-14/h7,9-11,13,28H,3-6,8,12,27H2,1-2H3,(H,29,32)/t13-/m0/s1
InChIKeyKAIUTNCTIKAWRB-ZDUSSCGKSA-N
XLogP4.07
TPSA104.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[(3S)-3-(aminomethyl)piperidin-1-yl]-N-ethyl-5,6-difluoro-3-(2-methoxypyrimidin-5-yl)-9H-pyrido[2,3-b]indol-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(aminomethyl)piperidin-1-yl]-N-ethyl-5,6-difluoro-3-(2-methoxypyrimidin-5-yl)-9H-pyrido[2,3-b]indol-8-amine?
The IUPAC name of 4-[(3S)-3-(aminomethyl)piperidin-1-yl]-N-ethyl-5,6-difluoro-3-(2-methoxypyrimidin-5-yl)-9H-pyrido[2,3-b]indol-8-amine (CID 146641278) is 4-[(3S)-3-(aminomethyl)piperidin-1-yl]-N-ethyl-5,6-difluoro-3-(2-methoxypyrimidin-5-yl)-9H-pyrido[2,3-b]indol-8-amine.
What is the SMILES notation for 4-[(3S)-3-(aminomethyl)piperidin-1-yl]-N-ethyl-5,6-difluoro-3-(2-methoxypyrimidin-5-yl)-9H-pyrido[2,3-b]indol-8-amine?
The canonical SMILES for 4-[(3S)-3-(aminomethyl)piperidin-1-yl]-N-ethyl-5,6-difluoro-3-(2-methoxypyrimidin-5-yl)-9H-pyrido[2,3-b]indol-8-amine is CCNc1cc(F)c(F)c2c1[nH]c1ncc(-c3cnc(OC)nc3)c(N3CCC[C@@H](CN)C3)c12.
What is the InChIKey of 4-[(3S)-3-(aminomethyl)piperidin-1-yl]-N-ethyl-5,6-difluoro-3-(2-methoxypyrimidin-5-yl)-9H-pyrido[2,3-b]indol-8-amine?
The InChIKey is KAIUTNCTIKAWRB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H27F2N7O/c1-3-28-17-7-16(25)20(26)18-19-22(33-6-4-5-13(8-27)12-33)15(11-29-23(19)32-21(17)18)14-9-30-24(34-2)31-10-14/h7,9-11,13,28H,3-6,8,12,27H2,1-2H3,(H,29,32)/t13-/m0/s1.
What are the key properties of 4-[(3S)-3-(aminomethyl)piperidin-1-yl]-N-ethyl-5,6-difluoro-3-(2-methoxypyrimidin-5-yl)-9H-pyrido[2,3-b]indol-8-amine?
4-[(3S)-3-(aminomethyl)piperidin-1-yl]-N-ethyl-5,6-difluoro-3-(2-methoxypyrimidin-5-yl)-9H-pyrido[2,3-b]indol-8-amine has a molecular weight of 467.52 g/mol, XLogP of 4.07, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(aminomethyl)piperidin-1-yl]-N-ethyl-5,6-difluoro-3-(2-methoxypyrimidin-5-yl)-9H-pyrido[2,3-b]indol-8-amine is sourced from PubChem (CID 146641278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).