1-[(2R,5S)-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]-2,5-dimethylpiperazin-1-yl]-3-morpholin-4-ylpropan-1-one

C31H42N8O2 — CID 138686628

IUPAC1-[(2R,5S)-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]-2,5-dimethylpiperazin-1-yl]-3-morpholin-4-ylpropan-1-one
SMILESCc1c(-c2[nH]c3ccc(N4C[C@@H](C)N(C(=O)CCN5CCOCC5)C[C@@H]4C)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C31H42N8O2/c1-19(2)28-29(24-17-39-31(32-18-33-39)23(6)22(24)5)34-25-7-8-26(35-30(25)28)37-15-21(4)38(16-20(37)3)27(40)9-10-36-11-13-41-14-12-36/h7-8,17-21,34H,9-16H2,1-6H3/t20-,21+/m0/s1
InChIKeySFCUBCKEGPRGOR-LEWJYISDSA-N
MW558.73 g/mol
LogP4.16
Rot. Bonds6

About 1-[(2R,5S)-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]-2,5-dimethylpiperazin-1-yl]-3-morpholin-4-ylpropan-1-one

1-[(2R,5S)-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]-2,5-dimethylpiperazin-1-yl]-3-morpholin-4-ylpropan-1-one (PubChem CID 138686628) has the molecular formula C31H42N8O2 and a molecular weight of 558.73 g/mol. Its IUPAC name is 1-[(2R,5S)-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]-2,5-dimethylpiperazin-1-yl]-3-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name1-[(2R,5S)-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]-2,5-dimethylpiperazin-1-yl]-3-morpholin-4-ylpropan-1-one
PubChem CID138686628
Molecular FormulaC31H42N8O2
Molecular Weight558.73 g/mol
Exact Mass558.34
IUPAC Name1-[(2R,5S)-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]-2,5-dimethylpiperazin-1-yl]-3-morpholin-4-ylpropan-1-one
SMILESCc1c(-c2[nH]c3ccc(N4C[C@@H](C)N(C(=O)CCN5CCOCC5)C[C@@H]4C)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C31H42N8O2/c1-19(2)28-29(24-17-39-31(32-18-33-39)23(6)22(24)5)34-25-7-8-26(35-30(25)28)37-15-21(4)38(16-20(37)3)27(40)9-10-36-11-13-41-14-12-36/h7-8,17-21,34H,9-16H2,1-6H3/t20-,21+/m0/s1
InChIKeySFCUBCKEGPRGOR-LEWJYISDSA-N
XLogP4.16
TPSA94.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.73
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[(2R,5S)-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]-2,5-dimethylpiperazin-1-yl]-3-morpholin-4-ylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-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]-2,5-dimethylpiperazin-1-yl]-3-morpholin-4-ylpropan-1-one?
The IUPAC name of 1-[(2R,5S)-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]-2,5-dimethylpiperazin-1-yl]-3-morpholin-4-ylpropan-1-one (CID 138686628) is 1-[(2R,5S)-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]-2,5-dimethylpiperazin-1-yl]-3-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 1-[(2R,5S)-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]-2,5-dimethylpiperazin-1-yl]-3-morpholin-4-ylpropan-1-one?
The canonical SMILES for 1-[(2R,5S)-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]-2,5-dimethylpiperazin-1-yl]-3-morpholin-4-ylpropan-1-one is Cc1c(-c2[nH]c3ccc(N4C[C@@H](C)N(C(=O)CCN5CCOCC5)C[C@@H]4C)nc3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of 1-[(2R,5S)-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]-2,5-dimethylpiperazin-1-yl]-3-morpholin-4-ylpropan-1-one?
The InChIKey is SFCUBCKEGPRGOR-LEWJYISDSA-N. The full InChI is InChI=1S/C31H42N8O2/c1-19(2)28-29(24-17-39-31(32-18-33-39)23(6)22(24)5)34-25-7-8-26(35-30(25)28)37-15-21(4)38(16-20(37)3)27(40)9-10-36-11-13-41-14-12-36/h7-8,17-21,34H,9-16H2,1-6H3/t20-,21+/m0/s1.
What are the key properties of 1-[(2R,5S)-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]-2,5-dimethylpiperazin-1-yl]-3-morpholin-4-ylpropan-1-one?
1-[(2R,5S)-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]-2,5-dimethylpiperazin-1-yl]-3-morpholin-4-ylpropan-1-one has a molecular weight of 558.73 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-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]-2,5-dimethylpiperazin-1-yl]-3-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 138686628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).