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

C41H50N14O2 — CID 159541765

IUPACtert-butyl N-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]carbamate;3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-amine
SMILESCn1cc(Nc2nccc(-c3cc4c(cn3)C(N)CCCC4)n2)cn1.Cn1cc(Nc2nccc(-c3cc4c(cn3)C(NC(=O)OC(C)(C)C)CCCC4)n2)cn1
InChIInChI=1S/C23H29N7O2.C18H21N7/c1-23(2,3)32-22(31)29-18-8-6-5-7-15-11-20(25-13-17(15)18)19-9-10-24-21(28-19)27-16-12-26-30(4)14-16;1-25-11-13(9-22-25)23-18-20-7-6-16(24-18)17-8-12-4-2-3-5-15(19)14(12)10-21-17/h9-14,18H,5-8H2,1-4H3,(H,29,31)(H,24,27,28);6-11,15H,2-5,19H2,1H3,(H,20,23,24)
InChIKeyMEHMAAWHBLIIQT-UHFFFAOYSA-N
MW770.95 g/mol
LogP7.05
Rot. Bonds7

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

tert-butyl N-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]carbamate;3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-amine (PubChem CID 159541765) has the molecular formula C41H50N14O2 and a molecular weight of 770.95 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]carbamate;3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-amine.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]carbamate;3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-amine
PubChem CID159541765
Molecular FormulaC41H50N14O2
Molecular Weight770.95 g/mol
Exact Mass770.42
IUPAC Nametert-butyl N-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]carbamate;3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-amine
SMILESCn1cc(Nc2nccc(-c3cc4c(cn3)C(N)CCCC4)n2)cn1.Cn1cc(Nc2nccc(-c3cc4c(cn3)C(NC(=O)OC(C)(C)C)CCCC4)n2)cn1
InChIInChI=1S/C23H29N7O2.C18H21N7/c1-23(2,3)32-22(31)29-18-8-6-5-7-15-11-20(25-13-17(15)18)19-9-10-24-21(28-19)27-16-12-26-30(4)14-16;1-25-11-13(9-22-25)23-18-20-7-6-16(24-18)17-8-12-4-2-3-5-15(19)14(12)10-21-17/h9-14,18H,5-8H2,1-4H3,(H,29,31)(H,24,27,28);6-11,15H,2-5,19H2,1H3,(H,20,23,24)
InChIKeyMEHMAAWHBLIIQT-UHFFFAOYSA-N
XLogP7.05
TPSA201.39 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500770.95
LogP ≤ 57.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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

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Related Compounds

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US11111247, Example 9
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US11111247, Example 11
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tert-butyl 4-[(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]piperazine-1-carboxylate
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US11111247, Example 12
CID 146478805
1-(3-(4-(8-amino-6-(4-methylpyridin-3-yl)-2,7-naphthyridin-3-ylamino)-1H-pyrazol-1-yl)pyrrolidin-1-yl)ethanone
CID 139468706
tert-butyl N-[5-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]carbamate
CID 127052540
US10023570, Example 192
CID 124199376
US10023570, Example 201
CID 124199444
US10023570, Example 176
CID 124199533
US10023570, Example 650
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US10023570, Example 728
CID 124200515

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]carbamate;3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-amine?
The IUPAC name of tert-butyl N-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]carbamate;3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-amine (CID 159541765) is tert-butyl N-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]carbamate;3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-amine.
What is the SMILES notation for tert-butyl N-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]carbamate;3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-amine?
The canonical SMILES for tert-butyl N-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]carbamate;3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-amine is Cn1cc(Nc2nccc(-c3cc4c(cn3)C(N)CCCC4)n2)cn1.Cn1cc(Nc2nccc(-c3cc4c(cn3)C(NC(=O)OC(C)(C)C)CCCC4)n2)cn1.
What is the InChIKey of tert-butyl N-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]carbamate;3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-amine?
The InChIKey is MEHMAAWHBLIIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O2.C18H21N7/c1-23(2,3)32-22(31)29-18-8-6-5-7-15-11-20(25-13-17(15)18)19-9-10-24-21(28-19)27-16-12-26-30(4)14-16;1-25-11-13(9-22-25)23-18-20-7-6-16(24-18)17-8-12-4-2-3-5-15(19)14(12)10-21-17/h9-14,18H,5-8H2,1-4H3,(H,29,31)(H,24,27,28);6-11,15H,2-5,19H2,1H3,(H,20,23,24).
What are the key properties of tert-butyl N-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]carbamate;3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-amine?
tert-butyl N-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]carbamate;3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-amine has a molecular weight of 770.95 g/mol, XLogP of 7.05, 7 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-yl]carbamate;3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridin-9-amine is sourced from PubChem (CID 159541765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).