4-N-(3-bromo-8-fluoroquinolin-6-yl)-2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]pyrimidine-2,4-diamine

C26H26BrFN6O2 — CID 176761171

IUPAC4-N-(3-bromo-8-fluoroquinolin-6-yl)-2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]pyrimidine-2,4-diamine
SMILESCOC1(N(C)C)CC(Oc2ccc(Nc3nccc(Nc4cc(F)c5ncc(Br)cc5c4)n3)cc2)C1
InChIInChI=1S/C26H26BrFN6O2/c1-34(2)26(35-3)13-21(14-26)36-20-6-4-18(5-7-20)32-25-29-9-8-23(33-25)31-19-11-16-10-17(27)15-30-24(16)22(28)12-19/h4-12,15,21H,13-14H2,1-3H3,(H2,29,31,32,33)
InChIKeySUZJDXZGIHLDMB-UHFFFAOYSA-N
MW553.44 g/mol
LogP5.86
Rot. Bonds8

About 4-N-(3-bromo-8-fluoroquinolin-6-yl)-2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]pyrimidine-2,4-diamine

4-N-(3-bromo-8-fluoroquinolin-6-yl)-2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]pyrimidine-2,4-diamine (PubChem CID 176761171) has the molecular formula C26H26BrFN6O2 and a molecular weight of 553.44 g/mol. Its IUPAC name is 4-N-(3-bromo-8-fluoroquinolin-6-yl)-2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-bromo-8-fluoroquinolin-6-yl)-2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]pyrimidine-2,4-diamine
PubChem CID176761171
Molecular FormulaC26H26BrFN6O2
Molecular Weight553.44 g/mol
Exact Mass552.13
IUPAC Name4-N-(3-bromo-8-fluoroquinolin-6-yl)-2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]pyrimidine-2,4-diamine
SMILESCOC1(N(C)C)CC(Oc2ccc(Nc3nccc(Nc4cc(F)c5ncc(Br)cc5c4)n3)cc2)C1
InChIInChI=1S/C26H26BrFN6O2/c1-34(2)26(35-3)13-21(14-26)36-20-6-4-18(5-7-20)32-25-29-9-8-23(33-25)31-19-11-16-10-17(27)15-30-24(16)22(28)12-19/h4-12,15,21H,13-14H2,1-3H3,(H2,29,31,32,33)
InChIKeySUZJDXZGIHLDMB-UHFFFAOYSA-N
XLogP5.86
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.44
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-N-(5,6-difluoroquinolin-3-yl)-2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]pyrimidine-2,4-diamine
CID 176761245
4-N-(7-chloroquinolin-3-yl)-2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]pyrimidine-2,4-diamine
CID 176761167
2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]-4-N-(7,7-dimethyl-6,8-dihydro-5H-quinolin-3-yl)pyrimidine-2,4-diamine
CID 176761278
4-N-(6-bromoquinolin-3-yl)-2-N-[4-[(1S,3S,4S)-4-(dimethylamino)-3-methoxycyclohexyl]oxyphenyl]pyrimidine-2,4-diamine
CID 176761222
2-N-(4-cyclobutyloxyphenyl)-4-N-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyrimidine-2,4-diamine
CID 176696562
2-N-[4-(dimethylamino)phenyl]-4-N-(4-ethoxyphenyl)pyrimidine-2,4-diamine
CID 112904932
4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine
CID 112904136
2-N-[3-[(1S,2S,3S)-2-chloro-3-(dimethylamino)-1-methoxycyclobutyl]oxyphenyl]-4-N-(6,7-difluoroquinolin-3-yl)pyrimidine-2,4-diamine
CID 176761216
4-N-(4-tert-butylphenyl)-2-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine
CID 112903406
2-N-(3,5-dimethylphenyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112902638
4-N-cycloheptyl-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 112899904
2-N,4-N-bis(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112905183

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromo-8-fluoroquinolin-6-yl)-2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-bromo-8-fluoroquinolin-6-yl)-2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]pyrimidine-2,4-diamine (CID 176761171) is 4-N-(3-bromo-8-fluoroquinolin-6-yl)-2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-bromo-8-fluoroquinolin-6-yl)-2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-bromo-8-fluoroquinolin-6-yl)-2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]pyrimidine-2,4-diamine is COC1(N(C)C)CC(Oc2ccc(Nc3nccc(Nc4cc(F)c5ncc(Br)cc5c4)n3)cc2)C1.
What is the InChIKey of 4-N-(3-bromo-8-fluoroquinolin-6-yl)-2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]pyrimidine-2,4-diamine?
The InChIKey is SUZJDXZGIHLDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrFN6O2/c1-34(2)26(35-3)13-21(14-26)36-20-6-4-18(5-7-20)32-25-29-9-8-23(33-25)31-19-11-16-10-17(27)15-30-24(16)22(28)12-19/h4-12,15,21H,13-14H2,1-3H3,(H2,29,31,32,33).
What are the key properties of 4-N-(3-bromo-8-fluoroquinolin-6-yl)-2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]pyrimidine-2,4-diamine?
4-N-(3-bromo-8-fluoroquinolin-6-yl)-2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]pyrimidine-2,4-diamine has a molecular weight of 553.44 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromo-8-fluoroquinolin-6-yl)-2-N-[4-[3-(dimethylamino)-3-methoxycyclobutyl]oxyphenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 176761171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).