tert-butyl 2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate

C24H30N6O2 — CID 159005024

IUPACtert-butyl 2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate
SMILESCn1cc(Nc2nccc(-c3cc4c(cn3)C(CC(=O)OC(C)(C)C)CCCC4)n2)cn1
InChIInChI=1S/C24H30N6O2/c1-24(2,3)32-22(31)12-17-8-6-5-7-16-11-21(26-14-19(16)17)20-9-10-25-23(29-20)28-18-13-27-30(4)15-18/h9-11,13-15,17H,5-8,12H2,1-4H3,(H,25,28,29)
InChIKeyFFMSMKUXSUSULN-UHFFFAOYSA-N
MW434.54 g/mol
LogP4.56
Rot. Bonds5

About tert-butyl 2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate

tert-butyl 2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate (PubChem CID 159005024) has the molecular formula C24H30N6O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is tert-butyl 2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate
PubChem CID159005024
Molecular FormulaC24H30N6O2
Molecular Weight434.54 g/mol
Exact Mass434.24
IUPAC Nametert-butyl 2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate
SMILESCn1cc(Nc2nccc(-c3cc4c(cn3)C(CC(=O)OC(C)(C)C)CCCC4)n2)cn1
InChIInChI=1S/C24H30N6O2/c1-24(2,3)32-22(31)12-17-8-6-5-7-16-11-21(26-14-19(16)17)20-9-10-25-23(29-20)28-18-13-27-30(4)15-18/h9-11,13-15,17H,5-8,12H2,1-4H3,(H,25,28,29)
InChIKeyFFMSMKUXSUSULN-UHFFFAOYSA-N
XLogP4.56
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate with MolForge

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Related Compounds

4-phenyl-N-(2-(3,4,5-trimethyl-1H-pyrazol-1-yl)pyrimidin-5-yl)tetrahydro-2H-pyran-4-carboxamide
CID 122300602
2-(2-(2-(5-Methyl-2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)ethyl)phenyl)propanamide
CID 73294947
(2R)-2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]ethyl]phenyl]propanamide
CID 89995347
(2S)-2-[2-[2-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]ethyl]phenyl]propanamide
CID 89995348
Ethyl 8-[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)phenyl]triazol-1-yl]octanoate
CID 156020523
Ethyl 3-[4-amino-5-[4-[[6-(trifluoromethyl)pyridin-2-yl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]propanoate
CID 57757957
tert-butyl (1R,2R)-2-[5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridin-3-yl]cyclopropane-1-carboxylate
CID 59353381
[2-(3-fluoro-pyridin-2-yl)-2H-pyrazol-3-yl]-(6-amino-5-propyl-pyrimidin-4-yl)-acetic acid ethyl ester
CID 59646811
[2-(3-fluoro-pyridin-2-yl)-2H-pyrazol-3-yl]-(6-hydrazino-5-propyl-pyrimidin-4-yl)-acetic acid ethyl ester
CID 59646873
[2-(3-fluoro-pyridin-2-yl)-2H-pyrazol-3-yl]-(6-azido-5-propyl-pyrimidin-4-yl)-acetic acid ethyl ester
CID 59646896
[2-(3-fluoro-pyridin-2-yl)-2H-pyrazol-3-yl]-(5-propyl-pyrimidin-4-yl)-acetic acid ethyl ester
CID 59646932
Tert-butyl 2-[5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-3-pyridinyl]cyclopropane-1-carboxylate
CID 68647787

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate?
The IUPAC name of tert-butyl 2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate (CID 159005024) is tert-butyl 2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate is Cn1cc(Nc2nccc(-c3cc4c(cn3)C(CC(=O)OC(C)(C)C)CCCC4)n2)cn1.
What is the InChIKey of tert-butyl 2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate?
The InChIKey is FFMSMKUXSUSULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2/c1-24(2,3)32-22(31)12-17-8-6-5-7-16-11-21(26-14-19(16)17)20-9-10-25-23(29-20)28-18-13-27-30(4)15-18/h9-11,13-15,17H,5-8,12H2,1-4H3,(H,25,28,29).
What are the key properties of tert-butyl 2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate?
tert-butyl 2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate has a molecular weight of 434.54 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]acetate is sourced from PubChem (CID 159005024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).