4-(3-aminophenoxy)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-6-amine;N-[3-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide

C85H98N24O10 — CID 157423563

IUPAC4-(3-aminophenoxy)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-6-amine;N-[3-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc3[nH]ncc23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc3c2cnn3C2CCCCO2)c1.COc1cc(N2CCN(C)CC2)ccc1Nc1nc(Oc2cccc(N)c2)c2cnn(C3CCCCO3)c2n1
InChIInChI=1S/C31H36N8O4.C28H34N8O3.C26H28N8O3/c1-4-27(40)33-21-8-7-9-23(18-21)43-30-24-20-32-39(28-10-5-6-17-42-28)29(24)35-31(36-30)34-25-12-11-22(19-26(25)41-3)38-15-13-37(2)14-16-38;1-34-11-13-35(14-12-34)20-9-10-23(24(17-20)37-2)31-28-32-26-22(18-30-36(26)25-8-3-4-15-38-25)27(33-28)39-21-7-5-6-19(29)16-21;1-4-23(35)28-17-6-5-7-19(14-17)37-25-20-16-27-32-24(20)30-26(31-25)29-21-9-8-18(15-22(21)36-3)34-12-10-33(2)11-13-34/h4,7-9,11-12,18-20,28H,1,5-6,10,13-17H2,2-3H3,(H,33,40)(H,34,35,36);5-7,9-10,16-18,25H,3-4,8,11-15,29H2,1-2H3,(H,31,32,33);4-9,14-16H,1,10-13H2,2-3H3,(H,28,35)(H2,27,29,30,31,32)
InChIKeyBPRSJDGPKBYODT-UHFFFAOYSA-N
MW1615.88 g/mol
LogP13.12
Rot. Bonds24

About 4-(3-aminophenoxy)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-6-amine;N-[3-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide

4-(3-aminophenoxy)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-6-amine;N-[3-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (PubChem CID 157423563) has the molecular formula C85H98N24O10 and a molecular weight of 1615.88 g/mol. Its IUPAC name is 4-(3-aminophenoxy)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-6-amine;N-[3-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name4-(3-aminophenoxy)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-6-amine;N-[3-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
PubChem CID157423563
Molecular FormulaC85H98N24O10
Molecular Weight1615.88 g/mol
Exact Mass1614.79
IUPAC Name4-(3-aminophenoxy)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-6-amine;N-[3-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc3[nH]ncc23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc3c2cnn3C2CCCCO2)c1.COc1cc(N2CCN(C)CC2)ccc1Nc1nc(Oc2cccc(N)c2)c2cnn(C3CCCCO3)c2n1
InChIInChI=1S/C31H36N8O4.C28H34N8O3.C26H28N8O3/c1-4-27(40)33-21-8-7-9-23(18-21)43-30-24-20-32-39(28-10-5-6-17-42-28)29(24)35-31(36-30)34-25-12-11-22(19-26(25)41-3)38-15-13-37(2)14-16-38;1-34-11-13-35(14-12-34)20-9-10-23(24(17-20)37-2)31-28-32-26-22(18-30-36(26)25-8-3-4-15-38-25)27(33-28)39-21-7-5-6-19(29)16-21;1-4-23(35)28-17-6-5-7-19(14-17)37-25-20-16-27-32-24(20)30-26(31-25)29-21-9-8-18(15-22(21)36-3)34-12-10-33(2)11-13-34/h4,7-9,11-12,18-20,28H,1,5-6,10,13-17H2,2-3H3,(H,33,40)(H,34,35,36);5-7,9-10,16-18,25H,3-4,8,11-15,29H2,1-2H3,(H,31,32,33);4-9,14-16H,1,10-13H2,2-3H3,(H,28,35)(H2,27,29,30,31,32)
InChIKeyBPRSJDGPKBYODT-UHFFFAOYSA-N
XLogP13.12
TPSA355.25 Ų
H-Bond Donors7
H-Bond Acceptors31
Rotatable Bonds24
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001615.88
LogP ≤ 513.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze 4-(3-aminophenoxy)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-6-amine;N-[3-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminophenoxy)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-6-amine;N-[3-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The IUPAC name of 4-(3-aminophenoxy)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-6-amine;N-[3-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (CID 157423563) is 4-(3-aminophenoxy)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-6-amine;N-[3-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.
What is the SMILES notation for 4-(3-aminophenoxy)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-6-amine;N-[3-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The canonical SMILES for 4-(3-aminophenoxy)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-6-amine;N-[3-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc3[nH]ncc23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc3c2cnn3C2CCCCO2)c1.COc1cc(N2CCN(C)CC2)ccc1Nc1nc(Oc2cccc(N)c2)c2cnn(C3CCCCO3)c2n1.
What is the InChIKey of 4-(3-aminophenoxy)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-6-amine;N-[3-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
The InChIKey is BPRSJDGPKBYODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O4.C28H34N8O3.C26H28N8O3/c1-4-27(40)33-21-8-7-9-23(18-21)43-30-24-20-32-39(28-10-5-6-17-42-28)29(24)35-31(36-30)34-25-12-11-22(19-26(25)41-3)38-15-13-37(2)14-16-38;1-34-11-13-35(14-12-34)20-9-10-23(24(17-20)37-2)31-28-32-26-22(18-30-36(26)25-8-3-4-15-38-25)27(33-28)39-21-7-5-6-19(29)16-21;1-4-23(35)28-17-6-5-7-19(14-17)37-25-20-16-27-32-24(20)30-26(31-25)29-21-9-8-18(15-22(21)36-3)34-12-10-33(2)11-13-34/h4,7-9,11-12,18-20,28H,1,5-6,10,13-17H2,2-3H3,(H,33,40)(H,34,35,36);5-7,9-10,16-18,25H,3-4,8,11-15,29H2,1-2H3,(H,31,32,33);4-9,14-16H,1,10-13H2,2-3H3,(H,28,35)(H2,27,29,30,31,32).
What are the key properties of 4-(3-aminophenoxy)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-6-amine;N-[3-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?
4-(3-aminophenoxy)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-6-amine;N-[3-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide has a molecular weight of 1615.88 g/mol, XLogP of 13.12, 24 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminophenoxy)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-6-amine;N-[3-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 157423563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).