(2S)-2-(dimethylamino)-1-[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]piperazin-1-yl]propan-1-one

C27H36N8O — CID 138686404

IUPAC(2S)-2-(dimethylamino)-1-[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]piperazin-1-yl]propan-1-one
SMILESCc1c(-c2[nH]c3ccc(N4CCN(C(=O)[C@H](C)N(C)C)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C27H36N8O/c1-16(2)23-24(20-14-35-26(28-15-29-35)18(4)17(20)3)30-21-8-9-22(31-25(21)23)33-10-12-34(13-11-33)27(36)19(5)32(6)7/h8-9,14-16,19,30H,10-13H2,1-7H3/t19-/m0/s1
InChIKeyIOQMKJZUNQXASB-IBGZPJMESA-N
MW488.64 g/mol
LogP3.61
Rot. Bonds5

About (2S)-2-(dimethylamino)-1-[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]piperazin-1-yl]propan-1-one

(2S)-2-(dimethylamino)-1-[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]piperazin-1-yl]propan-1-one (PubChem CID 138686404) has the molecular formula C27H36N8O and a molecular weight of 488.64 g/mol. Its IUPAC name is (2S)-2-(dimethylamino)-1-[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]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(dimethylamino)-1-[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]piperazin-1-yl]propan-1-one
PubChem CID138686404
Molecular FormulaC27H36N8O
Molecular Weight488.64 g/mol
Exact Mass488.30
IUPAC Name(2S)-2-(dimethylamino)-1-[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]piperazin-1-yl]propan-1-one
SMILESCc1c(-c2[nH]c3ccc(N4CCN(C(=O)[C@H](C)N(C)C)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C27H36N8O/c1-16(2)23-24(20-14-35-26(28-15-29-35)18(4)17(20)3)30-21-8-9-22(31-25(21)23)33-10-12-34(13-11-33)27(36)19(5)32(6)7/h8-9,14-16,19,30H,10-13H2,1-7H3/t19-/m0/s1
InChIKeyIOQMKJZUNQXASB-IBGZPJMESA-N
XLogP3.61
TPSA85.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-(dimethylamino)-1-[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]piperazin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylamino)-1-[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]piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(dimethylamino)-1-[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]piperazin-1-yl]propan-1-one (CID 138686404) is (2S)-2-(dimethylamino)-1-[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]piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(dimethylamino)-1-[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]piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(dimethylamino)-1-[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]piperazin-1-yl]propan-1-one is Cc1c(-c2[nH]c3ccc(N4CCN(C(=O)[C@H](C)N(C)C)CC4)nc3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of (2S)-2-(dimethylamino)-1-[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]piperazin-1-yl]propan-1-one?
The InChIKey is IOQMKJZUNQXASB-IBGZPJMESA-N. The full InChI is InChI=1S/C27H36N8O/c1-16(2)23-24(20-14-35-26(28-15-29-35)18(4)17(20)3)30-21-8-9-22(31-25(21)23)33-10-12-34(13-11-33)27(36)19(5)32(6)7/h8-9,14-16,19,30H,10-13H2,1-7H3/t19-/m0/s1.
What are the key properties of (2S)-2-(dimethylamino)-1-[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]piperazin-1-yl]propan-1-one?
(2S)-2-(dimethylamino)-1-[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]piperazin-1-yl]propan-1-one has a molecular weight of 488.64 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dimethylamino)-1-[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]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 138686404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).