2-methylpropyl 4-[[4-formyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]piperidine-1-carboxylate

C22H26N6O3S — CID 87158380

IUPAC2-methylpropyl 4-[[4-formyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]piperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC(Nc2cc(C=O)cc(Nc3nc4cccnc4s3)n2)CC1
InChIInChI=1S/C22H26N6O3S/c1-14(2)13-31-22(30)28-8-5-16(6-9-28)24-18-10-15(12-29)11-19(26-18)27-21-25-17-4-3-7-23-20(17)32-21/h3-4,7,10-12,14,16H,5-6,8-9,13H2,1-2H3,(H2,24,25,26,27)
InChIKeyYCHIGDTXRXFNJK-UHFFFAOYSA-N
MW454.56 g/mol
LogP4.31
Rot. Bonds7

About 2-methylpropyl 4-[[4-formyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]piperidine-1-carboxylate

2-methylpropyl 4-[[4-formyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]piperidine-1-carboxylate (PubChem CID 87158380) has the molecular formula C22H26N6O3S and a molecular weight of 454.56 g/mol. Its IUPAC name is 2-methylpropyl 4-[[4-formyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[[4-formyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]piperidine-1-carboxylate
PubChem CID87158380
Molecular FormulaC22H26N6O3S
Molecular Weight454.56 g/mol
Exact Mass454.18
IUPAC Name2-methylpropyl 4-[[4-formyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]piperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC(Nc2cc(C=O)cc(Nc3nc4cccnc4s3)n2)CC1
InChIInChI=1S/C22H26N6O3S/c1-14(2)13-31-22(30)28-8-5-16(6-9-28)24-18-10-15(12-29)11-19(26-18)27-21-25-17-4-3-7-23-20(17)32-21/h3-4,7,10-12,14,16H,5-6,8-9,13H2,1-2H3,(H2,24,25,26,27)
InChIKeyYCHIGDTXRXFNJK-UHFFFAOYSA-N
XLogP4.31
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-one
CID 56941863
1-[(3S)-3-[[4-[(4-methylpiperazin-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 56942441
4-[[4-(pyrrolidin-1-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexan-1-ol
CID 53380351
2-[(4-hydroxycyclohexyl)amino]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidine-4-carbaldehyde
CID 86662799
4-[[4-[(2-methylimidazol-1-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexan-1-ol
CID 87379418
N-[(1R,3R)-3-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexyl]prop-2-enamide
CID 56941430
1-[3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]piperidin-1-yl]prop-2-en-1-ol
CID 123656298
4-[[4-(pyrrolidin-1-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 87071083
ethyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112867497
4-[[4-[[ethyl(propan-2-yl)amino]methyl]-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 87070433
2-methylpropyl 4-(6-hexylquinolin-8-yl)oxypiperidine-1-carboxylate
CID 68732155
2-methylpropyl 4-(2-amino-5-methylanilino)piperidine-1-carboxylate
CID 69132792

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[[4-formyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]piperidine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[[4-formyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]piperidine-1-carboxylate (CID 87158380) is 2-methylpropyl 4-[[4-formyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[[4-formyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]piperidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[[4-formyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]piperidine-1-carboxylate is CC(C)COC(=O)N1CCC(Nc2cc(C=O)cc(Nc3nc4cccnc4s3)n2)CC1.
What is the InChIKey of 2-methylpropyl 4-[[4-formyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]piperidine-1-carboxylate?
The InChIKey is YCHIGDTXRXFNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3S/c1-14(2)13-31-22(30)28-8-5-16(6-9-28)24-18-10-15(12-29)11-19(26-18)27-21-25-17-4-3-7-23-20(17)32-21/h3-4,7,10-12,14,16H,5-6,8-9,13H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 2-methylpropyl 4-[[4-formyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]piperidine-1-carboxylate?
2-methylpropyl 4-[[4-formyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]piperidine-1-carboxylate has a molecular weight of 454.56 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[[4-formyl-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 87158380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).