[(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]methanone

C22H26Cl2N6O — CID 169197016

IUPAC[(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]methanone
SMILESC[C@H]1c2c([nH]c3c(Cl)c(Cl)ccc23)CCN1C(=O)c1ncc(N(C)CCN(C)C)cn1
InChIInChI=1S/C22H26Cl2N6O/c1-13-18-15-5-6-16(23)19(24)20(15)27-17(18)7-8-30(13)22(31)21-25-11-14(12-26-21)29(4)10-9-28(2)3/h5-6,11-13,27H,7-10H2,1-4H3/t13-/m0/s1
InChIKeyWKYWUBSAMGBIRH-ZDUSSCGKSA-N
MW461.40 g/mol
LogP4.02
Rot. Bonds5

About [(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]methanone

[(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]methanone (PubChem CID 169197016) has the molecular formula C22H26Cl2N6O and a molecular weight of 461.40 g/mol. Its IUPAC name is [(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name[(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]methanone
PubChem CID169197016
Molecular FormulaC22H26Cl2N6O
Molecular Weight461.40 g/mol
Exact Mass460.15
IUPAC Name[(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]methanone
SMILESC[C@H]1c2c([nH]c3c(Cl)c(Cl)ccc23)CCN1C(=O)c1ncc(N(C)CCN(C)C)cn1
InChIInChI=1S/C22H26Cl2N6O/c1-13-18-15-5-6-16(23)19(24)20(15)27-17(18)7-8-30(13)22(31)21-25-11-14(12-26-21)29(4)10-9-28(2)3/h5-6,11-13,27H,7-10H2,1-4H3/t13-/m0/s1
InChIKeyWKYWUBSAMGBIRH-ZDUSSCGKSA-N
XLogP4.02
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]methanone?
The IUPAC name of [(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]methanone (CID 169197016) is [(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]methanone.
What is the SMILES notation for [(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]methanone?
The canonical SMILES for [(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]methanone is C[C@H]1c2c([nH]c3c(Cl)c(Cl)ccc23)CCN1C(=O)c1ncc(N(C)CCN(C)C)cn1.
What is the InChIKey of [(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]methanone?
The InChIKey is WKYWUBSAMGBIRH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H26Cl2N6O/c1-13-18-15-5-6-16(23)19(24)20(15)27-17(18)7-8-30(13)22(31)21-25-11-14(12-26-21)29(4)10-9-28(2)3/h5-6,11-13,27H,7-10H2,1-4H3/t13-/m0/s1.
What are the key properties of [(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]methanone?
[(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]methanone has a molecular weight of 461.40 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-[5-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]methanone is sourced from PubChem (CID 169197016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).