tert-butyl 4-[6-[[7-cyclopentyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate

C29H37N9O2 — CID 166562981

IUPACtert-butyl 4-[6-[[7-cyclopentyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCn1cc(-c2cc3cnc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)nn3c2C2CCCC2)cn1
InChIInChI=1S/C29H37N9O2/c1-29(2,3)40-28(39)37-13-11-36(12-14-37)22-9-10-25(30-17-22)33-27-31-18-23-15-24(21-16-32-35(4)19-21)26(38(23)34-27)20-7-5-6-8-20/h9-10,15-20H,5-8,11-14H2,1-4H3,(H,30,33,34)
InChIKeyDTAZLGLHHRMAKU-UHFFFAOYSA-N
MW543.68 g/mol
LogP4.98
Rot. Bonds5

About tert-butyl 4-[6-[[7-cyclopentyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[[7-cyclopentyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 166562981) has the molecular formula C29H37N9O2 and a molecular weight of 543.68 g/mol. Its IUPAC name is tert-butyl 4-[6-[[7-cyclopentyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[7-cyclopentyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID166562981
Molecular FormulaC29H37N9O2
Molecular Weight543.68 g/mol
Exact Mass543.31
IUPAC Nametert-butyl 4-[6-[[7-cyclopentyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCn1cc(-c2cc3cnc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)nn3c2C2CCCC2)cn1
InChIInChI=1S/C29H37N9O2/c1-29(2,3)40-28(39)37-13-11-36(12-14-37)22-9-10-25(30-17-22)33-27-31-18-23-15-24(21-16-32-35(4)19-21)26(38(23)34-27)20-7-5-6-8-20/h9-10,15-20H,5-8,11-14H2,1-4H3,(H,30,33,34)
InChIKeyDTAZLGLHHRMAKU-UHFFFAOYSA-N
XLogP4.98
TPSA105.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.68
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[6-[[7-cyclopentyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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CID 150264377
tert-butyl 4-[6-[[4-(1-cyclopentyl-6-oxo-3-pyridinyl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 167438291
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CID 58015793
tert-butyl 4-[6-[(7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate
CID 10195395
tert-butyl 4-[6-[(8-cyclopentyl-6-(124I)iodo-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carboxylate
CID 45113527
tert-butyl 4-[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate
CID 156789713
tert-butyl 4-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 166545860
tert-butyl 4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-prop-1-en-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 122544577
tert-butyl 4-[6-[[4-(3,3-diethyl-7-fluoro-2-methylindol-5-yl)-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 135350367
tert-butyl 4-[6-[[5-fluoro-4-(8-fluoro-2-methyl-4-propan-2-ylquinolin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 163381332
tert-butyl 4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 177052188
tert-butyl [4-[6-[[4-(cyclopentylamino)-5-formylpyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl] carbonate
CID 87616889

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[7-cyclopentyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[7-cyclopentyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate (CID 166562981) is tert-butyl 4-[6-[[7-cyclopentyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[7-cyclopentyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[7-cyclopentyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate is Cn1cc(-c2cc3cnc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)nn3c2C2CCCC2)cn1.
What is the InChIKey of tert-butyl 4-[6-[[7-cyclopentyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is DTAZLGLHHRMAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N9O2/c1-29(2,3)40-28(39)37-13-11-36(12-14-37)22-9-10-25(30-17-22)33-27-31-18-23-15-24(21-16-32-35(4)19-21)26(38(23)34-27)20-7-5-6-8-20/h9-10,15-20H,5-8,11-14H2,1-4H3,(H,30,33,34).
What are the key properties of tert-butyl 4-[6-[[7-cyclopentyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[[7-cyclopentyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 543.68 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[[7-cyclopentyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 166562981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).