5-bromo-2-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine

C22H22BrFN4O3 — CID 90779526

IUPAC5-bromo-2-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine
SMILESCC1(C)OC[C@H](COc2ccc(Nc3ncc(Br)c(Nc4ccc(F)cc4)n3)cc2)O1
InChIInChI=1S/C22H22BrFN4O3/c1-22(2)30-13-18(31-22)12-29-17-9-7-16(8-10-17)27-21-25-11-19(23)20(28-21)26-15-5-3-14(24)4-6-15/h3-11,18H,12-13H2,1-2H3,(H2,25,26,27,28)/t18-/m0/s1
InChIKeyGAHNCVIUBGIRBM-SFHVURJKSA-N
MW489.35 g/mol
LogP5.40
Rot. Bonds7

About 5-bromo-2-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine

5-bromo-2-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine (PubChem CID 90779526) has the molecular formula C22H22BrFN4O3 and a molecular weight of 489.35 g/mol. Its IUPAC name is 5-bromo-2-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine
PubChem CID90779526
Molecular FormulaC22H22BrFN4O3
Molecular Weight489.35 g/mol
Exact Mass488.09
IUPAC Name5-bromo-2-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine
SMILESCC1(C)OC[C@H](COc2ccc(Nc3ncc(Br)c(Nc4ccc(F)cc4)n3)cc2)O1
InChIInChI=1S/C22H22BrFN4O3/c1-22(2)30-13-18(31-22)12-29-17-9-7-16(8-10-17)27-21-25-11-19(23)20(28-21)26-15-5-3-14(24)4-6-15/h3-11,18H,12-13H2,1-2H3,(H2,25,26,27,28)/t18-/m0/s1
InChIKeyGAHNCVIUBGIRBM-SFHVURJKSA-N
XLogP5.40
TPSA77.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.35
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-bromo-2-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine (CID 90779526) is 5-bromo-2-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine is CC1(C)OC[C@H](COc2ccc(Nc3ncc(Br)c(Nc4ccc(F)cc4)n3)cc2)O1.
What is the InChIKey of 5-bromo-2-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine?
The InChIKey is GAHNCVIUBGIRBM-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22BrFN4O3/c1-22(2)30-13-18(31-22)12-29-17-9-7-16(8-10-17)27-21-25-11-19(23)20(28-21)26-15-5-3-14(24)4-6-15/h3-11,18H,12-13H2,1-2H3,(H2,25,26,27,28)/t18-/m0/s1.
What are the key properties of 5-bromo-2-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine?
5-bromo-2-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine has a molecular weight of 489.35 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 90779526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).