4-[4-(2-amino-1-fluoroethylidene)piperidin-1-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine

C23H24F2N8O — CID 164851995

IUPAC4-[4-(2-amino-1-fluoroethylidene)piperidin-1-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CCC(=C(F)CN)CC3)c12
InChIInChI=1S/C23H24F2N8O/c1-12-28-10-15(11-29-12)34-23-31-21-19(16-7-14(24)8-18(27-2)20(16)30-21)22(32-23)33-5-3-13(4-6-33)17(25)9-26/h7-8,10-11,27H,3-6,9,26H2,1-2H3,(H,30,31,32)
InChIKeyYJHSGFRVFAUWGV-UHFFFAOYSA-N
MW466.50 g/mol
LogP3.97
Rot. Bonds5

About 4-[4-(2-amino-1-fluoroethylidene)piperidin-1-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine

4-[4-(2-amino-1-fluoroethylidene)piperidin-1-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 164851995) has the molecular formula C23H24F2N8O and a molecular weight of 466.50 g/mol. Its IUPAC name is 4-[4-(2-amino-1-fluoroethylidene)piperidin-1-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine.

Molecular Properties

Compound Name4-[4-(2-amino-1-fluoroethylidene)piperidin-1-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
PubChem CID164851995
Molecular FormulaC23H24F2N8O
Molecular Weight466.50 g/mol
Exact Mass466.20
IUPAC Name4-[4-(2-amino-1-fluoroethylidene)piperidin-1-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CCC(=C(F)CN)CC3)c12
InChIInChI=1S/C23H24F2N8O/c1-12-28-10-15(11-29-12)34-23-31-21-19(16-7-14(24)8-18(27-2)20(16)30-21)22(32-23)33-5-3-13(4-6-33)17(25)9-26/h7-8,10-11,27H,3-6,9,26H2,1-2H3,(H,30,31,32)
InChIKeyYJHSGFRVFAUWGV-UHFFFAOYSA-N
XLogP3.97
TPSA117.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-amino-1-fluoroethylidene)piperidin-1-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine?
The IUPAC name of 4-[4-(2-amino-1-fluoroethylidene)piperidin-1-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine (CID 164851995) is 4-[4-(2-amino-1-fluoroethylidene)piperidin-1-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine.
What is the SMILES notation for 4-[4-(2-amino-1-fluoroethylidene)piperidin-1-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine?
The canonical SMILES for 4-[4-(2-amino-1-fluoroethylidene)piperidin-1-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine is CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CCC(=C(F)CN)CC3)c12.
What is the InChIKey of 4-[4-(2-amino-1-fluoroethylidene)piperidin-1-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine?
The InChIKey is YJHSGFRVFAUWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N8O/c1-12-28-10-15(11-29-12)34-23-31-21-19(16-7-14(24)8-18(27-2)20(16)30-21)22(32-23)33-5-3-13(4-6-33)17(25)9-26/h7-8,10-11,27H,3-6,9,26H2,1-2H3,(H,30,31,32).
What are the key properties of 4-[4-(2-amino-1-fluoroethylidene)piperidin-1-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine?
4-[4-(2-amino-1-fluoroethylidene)piperidin-1-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine has a molecular weight of 466.50 g/mol, XLogP of 3.97, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-amino-1-fluoroethylidene)piperidin-1-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 164851995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).