N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide;(E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-en-1-one;(E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methoxybut-2-en-1-one

C75H74N18O7 — CID 157056868

IUPACN-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide;(E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-en-1-one;(E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methoxybut-2-en-1-one
SMILESC/C=C/C(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.C=CC(=O)NCCn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21.COC/C=C/C(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C27H28N6O3.C26H26N6O2.C22H20N6O2/c1-35-17-5-8-23(34)32-15-13-20(14-16-32)33-27-24(26(28)29-18-30-27)25(31-33)19-9-11-22(12-10-19)36-21-6-3-2-4-7-21;1-2-6-22(33)31-15-13-19(14-16-31)32-26-23(25(27)28-17-29-26)24(30-32)18-9-11-21(12-10-18)34-20-7-4-3-5-8-20;1-2-18(29)24-12-13-28-22-19(21(23)25-14-26-22)20(27-28)15-8-10-17(11-9-15)30-16-6-4-3-5-7-16/h2-12,18,20H,13-17H2,1H3,(H2,28,29,30);2-12,17,19H,13-16H2,1H3,(H2,27,28,29);2-11,14H,1,12-13H2,(H,24,29)(H2,23,25,26)/b8-5+;6-2+;
InChIKeyAAVZJYGMVFCDNA-AYAWDWARSA-N
MW1339.54 g/mol
LogP12.01
Rot. Bonds19

About N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide;(E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-en-1-one;(E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methoxybut-2-en-1-one

N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide;(E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-en-1-one;(E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methoxybut-2-en-1-one (PubChem CID 157056868) has the molecular formula C75H74N18O7 and a molecular weight of 1339.54 g/mol. Its IUPAC name is N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide;(E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-en-1-one;(E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methoxybut-2-en-1-one.

Molecular Properties

Compound NameN-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide;(E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-en-1-one;(E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methoxybut-2-en-1-one
PubChem CID157056868
Molecular FormulaC75H74N18O7
Molecular Weight1339.54 g/mol
Exact Mass1338.60
IUPAC NameN-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide;(E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-en-1-one;(E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methoxybut-2-en-1-one
SMILESC/C=C/C(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.C=CC(=O)NCCn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21.COC/C=C/C(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C27H28N6O3.C26H26N6O2.C22H20N6O2/c1-35-17-5-8-23(34)32-15-13-20(14-16-32)33-27-24(26(28)29-18-30-27)25(31-33)19-9-11-22(12-10-19)36-21-6-3-2-4-7-21;1-2-6-22(33)31-15-13-19(14-16-31)32-26-23(25(27)28-17-29-26)24(30-32)18-9-11-21(12-10-18)34-20-7-4-3-5-8-20;1-2-18(29)24-12-13-28-22-19(21(23)25-14-26-22)20(27-28)15-8-10-17(11-9-15)30-16-6-4-3-5-7-16/h2-12,18,20H,13-17H2,1H3,(H2,28,29,30);2-12,17,19H,13-16H2,1H3,(H2,27,28,29);2-11,14H,1,12-13H2,(H,24,29)(H2,23,25,26)/b8-5+;6-2+;
InChIKeyAAVZJYGMVFCDNA-AYAWDWARSA-N
XLogP12.01
TPSA315.50 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds19
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001339.54
LogP ≤ 512.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide;(E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-en-1-one;(E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methoxybut-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide;(E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-en-1-one;(E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methoxybut-2-en-1-one?
The IUPAC name of N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide;(E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-en-1-one;(E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methoxybut-2-en-1-one (CID 157056868) is N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide;(E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-en-1-one;(E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methoxybut-2-en-1-one.
What is the SMILES notation for N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide;(E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-en-1-one;(E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methoxybut-2-en-1-one?
The canonical SMILES for N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide;(E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-en-1-one;(E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methoxybut-2-en-1-one is C/C=C/C(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.C=CC(=O)NCCn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21.COC/C=C/C(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.
What is the InChIKey of N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide;(E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-en-1-one;(E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methoxybut-2-en-1-one?
The InChIKey is AAVZJYGMVFCDNA-AYAWDWARSA-N. The full InChI is InChI=1S/C27H28N6O3.C26H26N6O2.C22H20N6O2/c1-35-17-5-8-23(34)32-15-13-20(14-16-32)33-27-24(26(28)29-18-30-27)25(31-33)19-9-11-22(12-10-19)36-21-6-3-2-4-7-21;1-2-6-22(33)31-15-13-19(14-16-31)32-26-23(25(27)28-17-29-26)24(30-32)18-9-11-21(12-10-18)34-20-7-4-3-5-8-20;1-2-18(29)24-12-13-28-22-19(21(23)25-14-26-22)20(27-28)15-8-10-17(11-9-15)30-16-6-4-3-5-7-16/h2-12,18,20H,13-17H2,1H3,(H2,28,29,30);2-12,17,19H,13-16H2,1H3,(H2,27,28,29);2-11,14H,1,12-13H2,(H,24,29)(H2,23,25,26)/b8-5+;6-2+;.
What are the key properties of N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide;(E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-en-1-one;(E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methoxybut-2-en-1-one?
N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide;(E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-en-1-one;(E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methoxybut-2-en-1-one has a molecular weight of 1339.54 g/mol, XLogP of 12.01, 19 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide;(E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-en-1-one;(E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methoxybut-2-en-1-one is sourced from PubChem (CID 157056868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).