4-(3-aminocyclobutyl)-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-2-amine;dihydrochloride

C19H24Cl2N6 — CID 154903375

IUPAC4-(3-aminocyclobutyl)-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-2-amine;dihydrochloride
SMILESCl.Cl.Nc1nc(C2CC(N)C2)cc(N2CCc3c([nH]c4ccccc34)C2)n1
InChIInChI=1S/C19H22N6.2ClH/c20-12-7-11(8-12)16-9-18(24-19(21)23-16)25-6-5-14-13-3-1-2-4-15(13)22-17(14)10-25;;/h1-4,9,11-12,22H,5-8,10,20H2,(H2,21,23,24);2*1H
InChIKeyFBAWZPORXZLUSL-UHFFFAOYSA-N
MW407.35 g/mol
LogP3.15
Rot. Bonds2

About 4-(3-aminocyclobutyl)-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-2-amine;dihydrochloride

4-(3-aminocyclobutyl)-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-2-amine;dihydrochloride (PubChem CID 154903375) has the molecular formula C19H24Cl2N6 and a molecular weight of 407.35 g/mol. Its IUPAC name is 4-(3-aminocyclobutyl)-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-2-amine;dihydrochloride.

Molecular Properties

Compound Name4-(3-aminocyclobutyl)-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-2-amine;dihydrochloride
PubChem CID154903375
Molecular FormulaC19H24Cl2N6
Molecular Weight407.35 g/mol
Exact Mass406.14
IUPAC Name4-(3-aminocyclobutyl)-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-2-amine;dihydrochloride
SMILESCl.Cl.Nc1nc(C2CC(N)C2)cc(N2CCc3c([nH]c4ccccc34)C2)n1
InChIInChI=1S/C19H22N6.2ClH/c20-12-7-11(8-12)16-9-18(24-19(21)23-16)25-6-5-14-13-3-1-2-4-15(13)22-17(14)10-25;;/h1-4,9,11-12,22H,5-8,10,20H2,(H2,21,23,24);2*1H
InChIKeyFBAWZPORXZLUSL-UHFFFAOYSA-N
XLogP3.15
TPSA96.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-[[2-amino-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-yl]amino]ethanol
CID 50966599
4-(3-aminocyclobutyl)-6-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]pyrimidin-2-amine;dihydrochloride
CID 154902813
2-(2-methyl-6-piperidin-3-ylpyrimidin-4-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 56711438
4-(3-aminocyclobutyl)-6-[4-(3-fluorophenoxy)piperidin-1-yl]pyrimidin-2-amine
CID 91791199
1,3,4,9-tetrahydropyrido[3,4-b]indol-2-amine
CID 118402613
2-(5-pyridin-2-ylpyrimidin-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141492986
4-(3-aminocyclobutyl)-6-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]pyrimidin-2-amine;dihydrochloride
CID 154902651
4-(3-aminocyclobutyl)-6-[4-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-2-amine
CID 91772177
cyclopropanamine;1,2,3,4-tetrahydrocyclopenta[b]indole;hydrochloride
CID 67693209
4-(3-aminocyclobutyl)-6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-2-amine
CID 91798018
2-[6-(4-methoxypiperidin-1-yl)-3-pyridinyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 146270743
3-[6-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-2-methylpyrimidin-4-yl]cyclobutan-1-amine
CID 91760537

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminocyclobutyl)-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-2-amine;dihydrochloride?
The IUPAC name of 4-(3-aminocyclobutyl)-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-2-amine;dihydrochloride (CID 154903375) is 4-(3-aminocyclobutyl)-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-2-amine;dihydrochloride.
What is the SMILES notation for 4-(3-aminocyclobutyl)-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-2-amine;dihydrochloride?
The canonical SMILES for 4-(3-aminocyclobutyl)-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-2-amine;dihydrochloride is Cl.Cl.Nc1nc(C2CC(N)C2)cc(N2CCc3c([nH]c4ccccc34)C2)n1.
What is the InChIKey of 4-(3-aminocyclobutyl)-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-2-amine;dihydrochloride?
The InChIKey is FBAWZPORXZLUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6.2ClH/c20-12-7-11(8-12)16-9-18(24-19(21)23-16)25-6-5-14-13-3-1-2-4-15(13)22-17(14)10-25;;/h1-4,9,11-12,22H,5-8,10,20H2,(H2,21,23,24);2*1H.
What are the key properties of 4-(3-aminocyclobutyl)-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-2-amine;dihydrochloride?
4-(3-aminocyclobutyl)-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-2-amine;dihydrochloride has a molecular weight of 407.35 g/mol, XLogP of 3.15, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminocyclobutyl)-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-2-amine;dihydrochloride is sourced from PubChem (CID 154903375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).