tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane

C35H40ClN9O2 — CID 159525433

IUPACtert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
SMILESCC(C)(C)OC(=O)N1C2CCC1C(c1cnc(N)c(-c3cncnc3)c1)C2.Clc1ncc(C2CC3CCC2N3)cc1-c1cncnc1
InChIInChI=1S/C20H25N5O2.C15H15ClN4/c1-20(2,3)27-19(26)25-14-4-5-17(25)15(7-14)12-6-16(18(21)24-10-12)13-8-22-11-23-9-13;16-15-13(10-5-17-8-18-6-10)3-9(7-19-15)12-4-11-1-2-14(12)20-11/h6,8-11,14-15,17H,4-5,7H2,1-3H3,(H2,21,24);3,5-8,11-12,14,20H,1-2,4H2
InChIKeyMCHZILRJKDZWSQ-UHFFFAOYSA-N
MW654.22 g/mol
LogP6.18
Rot. Bonds4

About tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane

tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane (PubChem CID 159525433) has the molecular formula C35H40ClN9O2 and a molecular weight of 654.22 g/mol. Its IUPAC name is tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Nametert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
PubChem CID159525433
Molecular FormulaC35H40ClN9O2
Molecular Weight654.22 g/mol
Exact Mass653.30
IUPAC Nametert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
SMILESCC(C)(C)OC(=O)N1C2CCC1C(c1cnc(N)c(-c3cncnc3)c1)C2.Clc1ncc(C2CC3CCC2N3)cc1-c1cncnc1
InChIInChI=1S/C20H25N5O2.C15H15ClN4/c1-20(2,3)27-19(26)25-14-4-5-17(25)15(7-14)12-6-16(18(21)24-10-12)13-8-22-11-23-9-13;16-15-13(10-5-17-8-18-6-10)3-9(7-19-15)12-4-11-1-2-14(12)20-11/h6,8-11,14-15,17H,4-5,7H2,1-3H3,(H2,21,24);3,5-8,11-12,14,20H,1-2,4H2
InChIKeyMCHZILRJKDZWSQ-UHFFFAOYSA-N
XLogP6.18
TPSA144.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.22
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-chloropyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-(2,6-dichloropyrimidin-4-yl)-3-(trifluoromethyl)pyridin-2-amine;methane;hydrochloride
CID 158123669
tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-chloropyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;5-(2,6-dichloropyrimidin-4-yl)-3-(trifluoromethyl)pyridin-2-amine;hydrochloride
CID 161821584
tert-butyl (1S,4S)-5-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-2-chloropyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,4S)-2-azabicyclo[2.2.1]heptane-2-carboxylate;5-(2,6-dichloropyrimidin-4-yl)-3-(trifluoromethyl)pyridin-2-amine
CID 161986894
Tert-butyl 2-(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 89611822
Tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 157198584
tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-(5-methyl-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2-chloro-5-methylpyridine
CID 157623584
Tert-butyl 2-(5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-(5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 157626230
tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2,4-dichloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 4-[2-(1H-indol-3-yl)ethylamino]-2-(5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;N-[2-(1H-indol-3-yl)ethyl]-2-(5-methyl-3-pyridinyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 157810287
tert-butyl 4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]piperidine-1-carboxylate;5-chloro-4-(1H-indol-3-yl)-N-[1-(piperidin-4-ylmethyl)piperidin-4-yl]pyrimidin-2-amine
CID 157820615
tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate;bis(tert-butyl (2S)-2-[[[2-[(3-chlorophenyl)methyl]pyrimidin-4-yl]amino]methyl]pyrrolidine-1-carboxylate);4-chloro-2-[(3-chlorophenyl)methyl]-1,4-dihydropyrimidine;2-[(3-chlorophenyl)methyl]-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyrimidin-4-amine
CID 157894692
Tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;but-2-yne;bis(2-(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);ethanol;propane;tetrahydrate
CID 158371001
Tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 158402867

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane?
The IUPAC name of tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane (CID 159525433) is tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane.
What is the SMILES notation for tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane?
The canonical SMILES for tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane is CC(C)(C)OC(=O)N1C2CCC1C(c1cnc(N)c(-c3cncnc3)c1)C2.Clc1ncc(C2CC3CCC2N3)cc1-c1cncnc1.
What is the InChIKey of tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane?
The InChIKey is MCHZILRJKDZWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2.C15H15ClN4/c1-20(2,3)27-19(26)25-14-4-5-17(25)15(7-14)12-6-16(18(21)24-10-12)13-8-22-11-23-9-13;16-15-13(10-5-17-8-18-6-10)3-9(7-19-15)12-4-11-1-2-14(12)20-11/h6,8-11,14-15,17H,4-5,7H2,1-3H3,(H2,21,24);3,5-8,11-12,14,20H,1-2,4H2.
What are the key properties of tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane?
tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane has a molecular weight of 654.22 g/mol, XLogP of 6.18, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;2-(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 159525433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).