3-[[4-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-6,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one

C25H27FN8O2 — CID 155392440

IUPAC3-[[4-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-6,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cnc4c(c3)C(=O)N(C)C4C)nc(N3CCC[C@@H](N)C3)c12
InChIInChI=1S/C25H27FN8O2/c1-12-20-17(24(35)33(12)3)9-15(10-29-20)36-25-31-22-19(23(32-25)34-6-4-5-14(27)11-34)16-7-13(26)8-18(28-2)21(16)30-22/h7-10,12,14,28H,4-6,11,27H2,1-3H3,(H,30,31,32)/t12?,14-/m1/s1
InChIKeyYKWBLUTTYKKZLG-TYZXPVIJSA-N
MW490.54 g/mol
LogP3.55
Rot. Bonds4

About 3-[[4-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-6,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one

3-[[4-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-6,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 155392440) has the molecular formula C25H27FN8O2 and a molecular weight of 490.54 g/mol. Its IUPAC name is 3-[[4-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-6,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name3-[[4-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-6,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID155392440
Molecular FormulaC25H27FN8O2
Molecular Weight490.54 g/mol
Exact Mass490.22
IUPAC Name3-[[4-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-6,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cnc4c(c3)C(=O)N(C)C4C)nc(N3CCC[C@@H](N)C3)c12
InChIInChI=1S/C25H27FN8O2/c1-12-20-17(24(35)33(12)3)9-15(10-29-20)36-25-31-22-19(23(32-25)34-6-4-5-14(27)11-34)16-7-13(26)8-18(28-2)21(16)30-22/h7-10,12,14,28H,4-6,11,27H2,1-3H3,(H,30,31,32)/t12?,14-/m1/s1
InChIKeyYKWBLUTTYKKZLG-TYZXPVIJSA-N
XLogP3.55
TPSA125.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[[4-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-6,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-6,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 3-[[4-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-6,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 155392440) is 3-[[4-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-6,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 3-[[4-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-6,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 3-[[4-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-6,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one is CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc4c(c3)C(=O)N(C)C4C)nc(N3CCC[C@@H](N)C3)c12.
What is the InChIKey of 3-[[4-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-6,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is YKWBLUTTYKKZLG-TYZXPVIJSA-N. The full InChI is InChI=1S/C25H27FN8O2/c1-12-20-17(24(35)33(12)3)9-15(10-29-20)36-25-31-22-19(23(32-25)34-6-4-5-14(27)11-34)16-7-13(26)8-18(28-2)21(16)30-22/h7-10,12,14,28H,4-6,11,27H2,1-3H3,(H,30,31,32)/t12?,14-/m1/s1.
What are the key properties of 3-[[4-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-6,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one?
3-[[4-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-6,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 490.54 g/mol, XLogP of 3.55, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]oxy]-6,7-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 155392440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).