4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[(1,1-dioxothian-2-yl)methyl]cyclohexan-1-amine

C30H40N6O2S — CID 138686396

IUPAC4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[(1,1-dioxothian-2-yl)methyl]cyclohexan-1-amine
SMILESCc1c(-c2[nH]c3ccc(C4CCC(NCC5CCCCS5(=O)=O)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C30H40N6O2S/c1-18(2)27-28(24-16-36-30(32-17-33-36)20(4)19(24)3)35-26-13-12-25(34-29(26)27)21-8-10-22(11-9-21)31-15-23-7-5-6-14-39(23,37)38/h12-13,16-18,21-23,31,35H,5-11,14-15H2,1-4H3
InChIKeyWVJZOFKSAHSNGJ-UHFFFAOYSA-N
MW548.76 g/mol
LogP5.60
Rot. Bonds6

About 4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[(1,1-dioxothian-2-yl)methyl]cyclohexan-1-amine

4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[(1,1-dioxothian-2-yl)methyl]cyclohexan-1-amine (PubChem CID 138686396) has the molecular formula C30H40N6O2S and a molecular weight of 548.76 g/mol. Its IUPAC name is 4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[(1,1-dioxothian-2-yl)methyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[(1,1-dioxothian-2-yl)methyl]cyclohexan-1-amine
PubChem CID138686396
Molecular FormulaC30H40N6O2S
Molecular Weight548.76 g/mol
Exact Mass548.29
IUPAC Name4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[(1,1-dioxothian-2-yl)methyl]cyclohexan-1-amine
SMILESCc1c(-c2[nH]c3ccc(C4CCC(NCC5CCCCS5(=O)=O)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C30H40N6O2S/c1-18(2)27-28(24-16-36-30(32-17-33-36)20(4)19(24)3)35-26-13-12-25(34-29(26)27)21-8-10-22(11-9-21)31-15-23-7-5-6-14-39(23,37)38/h12-13,16-18,21-23,31,35H,5-11,14-15H2,1-4H3
InChIKeyWVJZOFKSAHSNGJ-UHFFFAOYSA-N
XLogP5.60
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.76
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[(1,1-dioxothian-2-yl)methyl]cyclohexan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[(1,1-dioxothian-2-yl)methyl]cyclohexan-1-amine?
The IUPAC name of 4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[(1,1-dioxothian-2-yl)methyl]cyclohexan-1-amine (CID 138686396) is 4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[(1,1-dioxothian-2-yl)methyl]cyclohexan-1-amine.
What is the SMILES notation for 4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[(1,1-dioxothian-2-yl)methyl]cyclohexan-1-amine?
The canonical SMILES for 4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[(1,1-dioxothian-2-yl)methyl]cyclohexan-1-amine is Cc1c(-c2[nH]c3ccc(C4CCC(NCC5CCCCS5(=O)=O)CC4)nc3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of 4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[(1,1-dioxothian-2-yl)methyl]cyclohexan-1-amine?
The InChIKey is WVJZOFKSAHSNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O2S/c1-18(2)27-28(24-16-36-30(32-17-33-36)20(4)19(24)3)35-26-13-12-25(34-29(26)27)21-8-10-22(11-9-21)31-15-23-7-5-6-14-39(23,37)38/h12-13,16-18,21-23,31,35H,5-11,14-15H2,1-4H3.
What are the key properties of 4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[(1,1-dioxothian-2-yl)methyl]cyclohexan-1-amine?
4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[(1,1-dioxothian-2-yl)methyl]cyclohexan-1-amine has a molecular weight of 548.76 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-N-[(1,1-dioxothian-2-yl)methyl]cyclohexan-1-amine is sourced from PubChem (CID 138686396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).