[(1S)-9-(6-amino-3-pyridinyl)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone

C23H20Cl2N6O2 — CID 169197223

IUPAC[(1S)-9-(6-amino-3-pyridinyl)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone
SMILESCOc1cnc(C(=O)N2CCc3[nH]c4c(Cl)c(Cl)cc(-c5ccc(N)nc5)c4c3[C@@H]2C)nc1
InChIInChI=1S/C23H20Cl2N6O2/c1-11-18-16(5-6-31(11)23(32)22-28-9-13(33-2)10-29-22)30-21-19(18)14(7-15(24)20(21)25)12-3-4-17(26)27-8-12/h3-4,7-11,30H,5-6H2,1-2H3,(H2,26,27)/t11-/m0/s1
InChIKeyBSZQLXVTJABIGW-NSHDSACASA-N
MW483.36 g/mol
LogP4.68
Rot. Bonds3

About [(1S)-9-(6-amino-3-pyridinyl)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone

[(1S)-9-(6-amino-3-pyridinyl)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone (PubChem CID 169197223) has the molecular formula C23H20Cl2N6O2 and a molecular weight of 483.36 g/mol. Its IUPAC name is [(1S)-9-(6-amino-3-pyridinyl)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone.

Molecular Properties

Compound Name[(1S)-9-(6-amino-3-pyridinyl)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone
PubChem CID169197223
Molecular FormulaC23H20Cl2N6O2
Molecular Weight483.36 g/mol
Exact Mass482.10
IUPAC Name[(1S)-9-(6-amino-3-pyridinyl)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone
SMILESCOc1cnc(C(=O)N2CCc3[nH]c4c(Cl)c(Cl)cc(-c5ccc(N)nc5)c4c3[C@@H]2C)nc1
InChIInChI=1S/C23H20Cl2N6O2/c1-11-18-16(5-6-31(11)23(32)22-28-9-13(33-2)10-29-22)30-21-19(18)14(7-15(24)20(21)25)12-3-4-17(26)27-8-12/h3-4,7-11,30H,5-6H2,1-2H3,(H2,26,27)/t11-/m0/s1
InChIKeyBSZQLXVTJABIGW-NSHDSACASA-N
XLogP4.68
TPSA110.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.36
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1S)-9-(6-amino-3-pyridinyl)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-9-(6-amino-3-pyridinyl)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone?
The IUPAC name of [(1S)-9-(6-amino-3-pyridinyl)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone (CID 169197223) is [(1S)-9-(6-amino-3-pyridinyl)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone.
What is the SMILES notation for [(1S)-9-(6-amino-3-pyridinyl)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone?
The canonical SMILES for [(1S)-9-(6-amino-3-pyridinyl)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone is COc1cnc(C(=O)N2CCc3[nH]c4c(Cl)c(Cl)cc(-c5ccc(N)nc5)c4c3[C@@H]2C)nc1.
What is the InChIKey of [(1S)-9-(6-amino-3-pyridinyl)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone?
The InChIKey is BSZQLXVTJABIGW-NSHDSACASA-N. The full InChI is InChI=1S/C23H20Cl2N6O2/c1-11-18-16(5-6-31(11)23(32)22-28-9-13(33-2)10-29-22)30-21-19(18)14(7-15(24)20(21)25)12-3-4-17(26)27-8-12/h3-4,7-11,30H,5-6H2,1-2H3,(H2,26,27)/t11-/m0/s1.
What are the key properties of [(1S)-9-(6-amino-3-pyridinyl)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone?
[(1S)-9-(6-amino-3-pyridinyl)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone has a molecular weight of 483.36 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-9-(6-amino-3-pyridinyl)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-(5-methoxypyrimidin-2-yl)methanone is sourced from PubChem (CID 169197223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).