(4E)-2-[1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-bromo-N,N-dimethyl-3-phenyl-4-propylidenepyrido[2,3-d]pyrimidin-5-amine

C34H35BrFN9O — CID 145442599

IUPAC(4E)-2-[1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-bromo-N,N-dimethyl-3-phenyl-4-propylidenepyrido[2,3-d]pyrimidin-5-amine
SMILESCC/C=C1\c2c(ncc(Br)c2N(C)C)N=C(C(C)n2nc(-c3ccc(OC(C)C)c(F)c3)c3c(N)ncnc32)N1c1ccccc1
InChIInChI=1S/C34H35BrFN9O/c1-7-11-25-27-30(43(5)6)23(35)17-38-32(27)41-33(44(25)22-12-9-8-10-13-22)20(4)45-34-28(31(37)39-18-40-34)29(42-45)21-14-15-26(24(36)16-21)46-19(2)3/h8-20H,7H2,1-6H3,(H2,37,39,40)/b25-11+
InChIKeyIYXDNVUSQTYYPN-OPEKNORGSA-N
MW684.62 g/mol
LogP7.79
Rot. Bonds8

About (4E)-2-[1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-bromo-N,N-dimethyl-3-phenyl-4-propylidenepyrido[2,3-d]pyrimidin-5-amine

(4E)-2-[1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-bromo-N,N-dimethyl-3-phenyl-4-propylidenepyrido[2,3-d]pyrimidin-5-amine (PubChem CID 145442599) has the molecular formula C34H35BrFN9O and a molecular weight of 684.62 g/mol. Its IUPAC name is (4E)-2-[1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-bromo-N,N-dimethyl-3-phenyl-4-propylidenepyrido[2,3-d]pyrimidin-5-amine.

Molecular Properties

Compound Name(4E)-2-[1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-bromo-N,N-dimethyl-3-phenyl-4-propylidenepyrido[2,3-d]pyrimidin-5-amine
PubChem CID145442599
Molecular FormulaC34H35BrFN9O
Molecular Weight684.62 g/mol
Exact Mass683.21
IUPAC Name(4E)-2-[1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-bromo-N,N-dimethyl-3-phenyl-4-propylidenepyrido[2,3-d]pyrimidin-5-amine
SMILESCC/C=C1\c2c(ncc(Br)c2N(C)C)N=C(C(C)n2nc(-c3ccc(OC(C)C)c(F)c3)c3c(N)ncnc32)N1c1ccccc1
InChIInChI=1S/C34H35BrFN9O/c1-7-11-25-27-30(43(5)6)23(35)17-38-32(27)41-33(44(25)22-12-9-8-10-13-22)20(4)45-34-28(31(37)39-18-40-34)29(42-45)21-14-15-26(24(36)16-21)46-19(2)3/h8-20H,7H2,1-6H3,(H2,37,39,40)/b25-11+
InChIKeyIYXDNVUSQTYYPN-OPEKNORGSA-N
XLogP7.79
TPSA110.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.62
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (4E)-2-[1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-bromo-N,N-dimethyl-3-phenyl-4-propylidenepyrido[2,3-d]pyrimidin-5-amine with MolForge

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Related Compounds

Ibrutinib N-desacryloyl impurity
CID 58223272
4-[6-[4-(1-Methylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 50997747
1H-Pyrazolo[3,4-d]pyriMidin-4-aMine, 1-[trans-4-(4-Methyl-1-piperazinyl)cyclohexyl]-3-(4-phenoxyphenyl)-
CID 6539953
N,N-Dimethyl-3-(4-(3-(4-quinolinyl)pyrazolo(1,5-a)pyrimidin-6-yl)phenoxy)-1-propanamine
CID 50997749
4-(6-(4-(2-(4-Methylpiperazin-1-yl)ethoxy)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline
CID 44223241
3-[3-Fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
CID 68962036
4-(4-Methoxyphenyl)-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine
CID 74767127
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CID 129073107
3-[3-Fluoro-4-(3-piperidin-4-ylpropoxy)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
CID 129073113
1-[(3R)-3-[4-amino-3-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130203369
(E)-1-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-(4-methylpiperazin-1-yl)pent-2-en-1-one
CID 91801029
US11583532, Example 8.1
CID 139376918

Frequently Asked Questions

What is the IUPAC name of (4E)-2-[1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-bromo-N,N-dimethyl-3-phenyl-4-propylidenepyrido[2,3-d]pyrimidin-5-amine?
The IUPAC name of (4E)-2-[1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-bromo-N,N-dimethyl-3-phenyl-4-propylidenepyrido[2,3-d]pyrimidin-5-amine (CID 145442599) is (4E)-2-[1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-bromo-N,N-dimethyl-3-phenyl-4-propylidenepyrido[2,3-d]pyrimidin-5-amine.
What is the SMILES notation for (4E)-2-[1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-bromo-N,N-dimethyl-3-phenyl-4-propylidenepyrido[2,3-d]pyrimidin-5-amine?
The canonical SMILES for (4E)-2-[1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-bromo-N,N-dimethyl-3-phenyl-4-propylidenepyrido[2,3-d]pyrimidin-5-amine is CC/C=C1\c2c(ncc(Br)c2N(C)C)N=C(C(C)n2nc(-c3ccc(OC(C)C)c(F)c3)c3c(N)ncnc32)N1c1ccccc1.
What is the InChIKey of (4E)-2-[1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-bromo-N,N-dimethyl-3-phenyl-4-propylidenepyrido[2,3-d]pyrimidin-5-amine?
The InChIKey is IYXDNVUSQTYYPN-OPEKNORGSA-N. The full InChI is InChI=1S/C34H35BrFN9O/c1-7-11-25-27-30(43(5)6)23(35)17-38-32(27)41-33(44(25)22-12-9-8-10-13-22)20(4)45-34-28(31(37)39-18-40-34)29(42-45)21-14-15-26(24(36)16-21)46-19(2)3/h8-20H,7H2,1-6H3,(H2,37,39,40)/b25-11+.
What are the key properties of (4E)-2-[1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-bromo-N,N-dimethyl-3-phenyl-4-propylidenepyrido[2,3-d]pyrimidin-5-amine?
(4E)-2-[1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-bromo-N,N-dimethyl-3-phenyl-4-propylidenepyrido[2,3-d]pyrimidin-5-amine has a molecular weight of 684.62 g/mol, XLogP of 7.79, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-bromo-N,N-dimethyl-3-phenyl-4-propylidenepyrido[2,3-d]pyrimidin-5-amine is sourced from PubChem (CID 145442599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).