N-[1-[(9S)-5-[3-(aminomethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]ethenyl]pyrimidin-4-amine

C22H23N7 — CID 137400679

IUPACN-[1-[(9S)-5-[3-(aminomethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]ethenyl]pyrimidin-4-amine
SMILESC=C(Nc1ccncn1)N1c2nc(-c3cccc(CN)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C22H23N7/c1-15(26-21-7-9-24-14-25-21)29-18-8-10-28(13-18)20-6-5-19(27-22(20)29)17-4-2-3-16(11-17)12-23/h2-7,9,11,14,18H,1,8,10,12-13,23H2,(H,24,25,26)/t18-/m0/s1
InChIKeyJIUYPUJOYXBQLD-SFHVURJKSA-N
MW385.48 g/mol
LogP2.98
Rot. Bonds5

About N-[1-[(9S)-5-[3-(aminomethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]ethenyl]pyrimidin-4-amine

N-[1-[(9S)-5-[3-(aminomethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]ethenyl]pyrimidin-4-amine (PubChem CID 137400679) has the molecular formula C22H23N7 and a molecular weight of 385.48 g/mol. Its IUPAC name is N-[1-[(9S)-5-[3-(aminomethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]ethenyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-[(9S)-5-[3-(aminomethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]ethenyl]pyrimidin-4-amine
PubChem CID137400679
Molecular FormulaC22H23N7
Molecular Weight385.48 g/mol
Exact Mass385.20
IUPAC NameN-[1-[(9S)-5-[3-(aminomethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]ethenyl]pyrimidin-4-amine
SMILESC=C(Nc1ccncn1)N1c2nc(-c3cccc(CN)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C22H23N7/c1-15(26-21-7-9-24-14-25-21)29-18-8-10-28(13-18)20-6-5-19(27-22(20)29)17-4-2-3-16(11-17)12-23/h2-7,9,11,14,18H,1,8,10,12-13,23H2,(H,24,25,26)/t18-/m0/s1
InChIKeyJIUYPUJOYXBQLD-SFHVURJKSA-N
XLogP2.98
TPSA83.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[1-[(9S)-5-[3-(aminomethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]ethenyl]pyrimidin-4-amine with MolForge

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Related Compounds

(9S)-5-(2-methyl-4-pyridinyl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969301
5-(3-chlorophenyl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118969355
(9S)-N-pyrimidin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118968980
N-[1-[5-(3-methylphenyl)-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-trien-8-yl]ethenyl]pyrazin-2-amine
CID 137399812
N-[1-[5-[3-(dimethylamino)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-yl]ethenyl]-5-fluoropyridin-2-amine
CID 137401228
N-[1-(5-but-2-ynyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl)ethenyl]pyridin-2-amine
CID 155001673
(9S)-5-(3-chlorophenyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969040
(9S)-N-pyridin-2-yl-5-(3-pyrrolidin-1-ylphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969061
(9S)-N-[4-(aminomethyl)phenyl]-5-(3-methylphenyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118124588
(9S)-5-(3,4-dichlorophenyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969193
N-[1-[5-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-trien-8-yl]ethenyl]pyrazin-2-amine
CID 137401011
N-[1-[(4S)-4-methyl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepin-5-yl]ethenyl]pyrimidin-4-amine
CID 118124820

Frequently Asked Questions

What is the IUPAC name of N-[1-[(9S)-5-[3-(aminomethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]ethenyl]pyrimidin-4-amine?
The IUPAC name of N-[1-[(9S)-5-[3-(aminomethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]ethenyl]pyrimidin-4-amine (CID 137400679) is N-[1-[(9S)-5-[3-(aminomethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]ethenyl]pyrimidin-4-amine.
What is the SMILES notation for N-[1-[(9S)-5-[3-(aminomethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]ethenyl]pyrimidin-4-amine?
The canonical SMILES for N-[1-[(9S)-5-[3-(aminomethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]ethenyl]pyrimidin-4-amine is C=C(Nc1ccncn1)N1c2nc(-c3cccc(CN)c3)ccc2N2CC[C@H]1C2.
What is the InChIKey of N-[1-[(9S)-5-[3-(aminomethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]ethenyl]pyrimidin-4-amine?
The InChIKey is JIUYPUJOYXBQLD-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23N7/c1-15(26-21-7-9-24-14-25-21)29-18-8-10-28(13-18)20-6-5-19(27-22(20)29)17-4-2-3-16(11-17)12-23/h2-7,9,11,14,18H,1,8,10,12-13,23H2,(H,24,25,26)/t18-/m0/s1.
What are the key properties of N-[1-[(9S)-5-[3-(aminomethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]ethenyl]pyrimidin-4-amine?
N-[1-[(9S)-5-[3-(aminomethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]ethenyl]pyrimidin-4-amine has a molecular weight of 385.48 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(9S)-5-[3-(aminomethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]ethenyl]pyrimidin-4-amine is sourced from PubChem (CID 137400679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).