N-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methylpyrimidin-4-yl]-1H-isoindol-5-amine

C19H22N6 — CID 161404356

IUPACN-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methylpyrimidin-4-yl]-1H-isoindol-5-amine
SMILESCc1cc(Nc2ccc3c(c2)C=NC3)nc(N2CC3CCC(C2)N3)n1
InChIInChI=1S/C19H22N6/c1-12-6-18(23-15-3-2-13-8-20-9-14(13)7-15)24-19(21-12)25-10-16-4-5-17(11-25)22-16/h2-3,6-7,9,16-17,22H,4-5,8,10-11H2,1H3,(H,21,23,24)
InChIKeyVUQIUKBLHDRILB-UHFFFAOYSA-N
MW334.43 g/mol
LogP2.40
Rot. Bonds3

About N-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methylpyrimidin-4-yl]-1H-isoindol-5-amine

N-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methylpyrimidin-4-yl]-1H-isoindol-5-amine (PubChem CID 161404356) has the molecular formula C19H22N6 and a molecular weight of 334.43 g/mol. Its IUPAC name is N-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methylpyrimidin-4-yl]-1H-isoindol-5-amine.

Molecular Properties

Compound NameN-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methylpyrimidin-4-yl]-1H-isoindol-5-amine
PubChem CID161404356
Molecular FormulaC19H22N6
Molecular Weight334.43 g/mol
Exact Mass334.19
IUPAC NameN-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methylpyrimidin-4-yl]-1H-isoindol-5-amine
SMILESCc1cc(Nc2ccc3c(c2)C=NC3)nc(N2CC3CCC(C2)N3)n1
InChIInChI=1S/C19H22N6/c1-12-6-18(23-15-3-2-13-8-20-9-14(13)7-15)24-19(21-12)25-10-16-4-5-17(11-25)22-16/h2-3,6-7,9,16-17,22H,4-5,8,10-11H2,1H3,(H,21,23,24)
InChIKeyVUQIUKBLHDRILB-UHFFFAOYSA-N
XLogP2.40
TPSA65.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5H-Benzo(6,7)cyclohepta(1,2-d)pyrimidin-2-amine, 4-((3R)-3-amino-1-pyrrolidinyl)-6,7-dihydro-
CID 25068753
6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3,5-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2(7),3,5,11,13-hexaen-4-amine
CID 25071004
A-940894
CID 25071319
N-(3,4-dimethylphenyl)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine
CID 138756791
4-(2-Methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 25131228
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-9-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine
CID 44462956
4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-8-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine
CID 46881855
2-(pyrrolidin-1-yl)-N-(4-(trifluoromethyl)phenyl)-7-(3-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 52943953
4-[(3R)-3-aminopyrrolidin-1-yl]-6-benzylpyrimidin-2-amine
CID 53378933
4-Methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-7-(3-pyrrolidin-1-ylpropyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine
CID 54760476
4-Methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-7-(2-pyrrolidin-1-ylethyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine
CID 54761215
4-benzyl-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine
CID 59777262

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methylpyrimidin-4-yl]-1H-isoindol-5-amine?
The IUPAC name of N-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methylpyrimidin-4-yl]-1H-isoindol-5-amine (CID 161404356) is N-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methylpyrimidin-4-yl]-1H-isoindol-5-amine.
What is the SMILES notation for N-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methylpyrimidin-4-yl]-1H-isoindol-5-amine?
The canonical SMILES for N-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methylpyrimidin-4-yl]-1H-isoindol-5-amine is Cc1cc(Nc2ccc3c(c2)C=NC3)nc(N2CC3CCC(C2)N3)n1.
What is the InChIKey of N-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methylpyrimidin-4-yl]-1H-isoindol-5-amine?
The InChIKey is VUQIUKBLHDRILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6/c1-12-6-18(23-15-3-2-13-8-20-9-14(13)7-15)24-19(21-12)25-10-16-4-5-17(11-25)22-16/h2-3,6-7,9,16-17,22H,4-5,8,10-11H2,1H3,(H,21,23,24).
What are the key properties of N-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methylpyrimidin-4-yl]-1H-isoindol-5-amine?
N-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methylpyrimidin-4-yl]-1H-isoindol-5-amine has a molecular weight of 334.43 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-methylpyrimidin-4-yl]-1H-isoindol-5-amine is sourced from PubChem (CID 161404356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).