azane;(E)-1-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]-3-(dimethylamino)prop-2-en-1-one;N'-[2-(dimethylaminomethylideneamino)-5-[5-[(E)-3-(dimethylamino)prop-2-enoyl]-4-methoxy-2-propan-2-ylphenoxy]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;hydrate

C44H65N13O7 — CID 157129022

IUPACazane;(E)-1-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]-3-(dimethylamino)prop-2-en-1-one;N'-[2-(dimethylaminomethylideneamino)-5-[5-[(E)-3-(dimethylamino)prop-2-enoyl]-4-methoxy-2-propan-2-ylphenoxy]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;hydrate
SMILESCOc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C(=O)/C=C/N(C)C.COc1cc(C(C)C)c(Oc2cnc(N=CN(C)C)nc2/N=C\N(C)C)cc1C(=O)/C=C/N(C)C.N.O
InChIInChI=1S/C25H35N7O3.C19H25N5O3.H3N.H2O/c1-17(2)18-12-21(34-9)19(20(33)10-11-30(3)4)13-22(18)35-23-14-26-25(28-16-32(7)8)29-24(23)27-15-31(5)6;1-11(2)12-8-15(26-5)13(14(25)6-7-24(3)4)9-16(12)27-17-10-22-19(21)23-18(17)20;;/h10-17H,1-9H3;6-11H,1-5H3,(H4,20,21,22,23);1H3;1H2/b11-10+,27-15-,28-16?;7-6+;;
InChIKeyAHHSDFGRKAINNV-IPLBZKQUSA-N
MW888.09 g/mol
LogP6.26
Rot. Bonds18

About azane;(E)-1-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]-3-(dimethylamino)prop-2-en-1-one;N'-[2-(dimethylaminomethylideneamino)-5-[5-[(E)-3-(dimethylamino)prop-2-enoyl]-4-methoxy-2-propan-2-ylphenoxy]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;hydrate

azane;(E)-1-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]-3-(dimethylamino)prop-2-en-1-one;N'-[2-(dimethylaminomethylideneamino)-5-[5-[(E)-3-(dimethylamino)prop-2-enoyl]-4-methoxy-2-propan-2-ylphenoxy]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;hydrate (PubChem CID 157129022) has the molecular formula C44H65N13O7 and a molecular weight of 888.09 g/mol. Its IUPAC name is azane;(E)-1-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]-3-(dimethylamino)prop-2-en-1-one;N'-[2-(dimethylaminomethylideneamino)-5-[5-[(E)-3-(dimethylamino)prop-2-enoyl]-4-methoxy-2-propan-2-ylphenoxy]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;hydrate.

Molecular Properties

Compound Nameazane;(E)-1-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]-3-(dimethylamino)prop-2-en-1-one;N'-[2-(dimethylaminomethylideneamino)-5-[5-[(E)-3-(dimethylamino)prop-2-enoyl]-4-methoxy-2-propan-2-ylphenoxy]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;hydrate
PubChem CID157129022
Molecular FormulaC44H65N13O7
Molecular Weight888.09 g/mol
Exact Mass887.51
IUPAC Nameazane;(E)-1-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]-3-(dimethylamino)prop-2-en-1-one;N'-[2-(dimethylaminomethylideneamino)-5-[5-[(E)-3-(dimethylamino)prop-2-enoyl]-4-methoxy-2-propan-2-ylphenoxy]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;hydrate
SMILESCOc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C(=O)/C=C/N(C)C.COc1cc(C(C)C)c(Oc2cnc(N=CN(C)C)nc2/N=C\N(C)C)cc1C(=O)/C=C/N(C)C.N.O
InChIInChI=1S/C25H35N7O3.C19H25N5O3.H3N.H2O/c1-17(2)18-12-21(34-9)19(20(33)10-11-30(3)4)13-22(18)35-23-14-26-25(28-16-32(7)8)29-24(23)27-15-31(5)6;1-11(2)12-8-15(26-5)13(14(25)6-7-24(3)4)9-16(12)27-17-10-22-19(21)23-18(17)20;;/h10-17H,1-9H3;6-11H,1-5H3,(H4,20,21,22,23);1H3;1H2/b11-10+,27-15-,28-16?;7-6+;;
InChIKeyAHHSDFGRKAINNV-IPLBZKQUSA-N
XLogP6.26
TPSA278.84 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.09
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azane;(E)-1-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]-3-(dimethylamino)prop-2-en-1-one;N'-[2-(dimethylaminomethylideneamino)-5-[5-[(E)-3-(dimethylamino)prop-2-enoyl]-4-methoxy-2-propan-2-ylphenoxy]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;hydrate?
The IUPAC name of azane;(E)-1-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]-3-(dimethylamino)prop-2-en-1-one;N'-[2-(dimethylaminomethylideneamino)-5-[5-[(E)-3-(dimethylamino)prop-2-enoyl]-4-methoxy-2-propan-2-ylphenoxy]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;hydrate (CID 157129022) is azane;(E)-1-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]-3-(dimethylamino)prop-2-en-1-one;N'-[2-(dimethylaminomethylideneamino)-5-[5-[(E)-3-(dimethylamino)prop-2-enoyl]-4-methoxy-2-propan-2-ylphenoxy]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;hydrate.
What is the SMILES notation for azane;(E)-1-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]-3-(dimethylamino)prop-2-en-1-one;N'-[2-(dimethylaminomethylideneamino)-5-[5-[(E)-3-(dimethylamino)prop-2-enoyl]-4-methoxy-2-propan-2-ylphenoxy]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;hydrate?
The canonical SMILES for azane;(E)-1-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]-3-(dimethylamino)prop-2-en-1-one;N'-[2-(dimethylaminomethylideneamino)-5-[5-[(E)-3-(dimethylamino)prop-2-enoyl]-4-methoxy-2-propan-2-ylphenoxy]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;hydrate is COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C(=O)/C=C/N(C)C.COc1cc(C(C)C)c(Oc2cnc(N=CN(C)C)nc2/N=C\N(C)C)cc1C(=O)/C=C/N(C)C.N.O.
What is the InChIKey of azane;(E)-1-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]-3-(dimethylamino)prop-2-en-1-one;N'-[2-(dimethylaminomethylideneamino)-5-[5-[(E)-3-(dimethylamino)prop-2-enoyl]-4-methoxy-2-propan-2-ylphenoxy]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;hydrate?
The InChIKey is AHHSDFGRKAINNV-IPLBZKQUSA-N. The full InChI is InChI=1S/C25H35N7O3.C19H25N5O3.H3N.H2O/c1-17(2)18-12-21(34-9)19(20(33)10-11-30(3)4)13-22(18)35-23-14-26-25(28-16-32(7)8)29-24(23)27-15-31(5)6;1-11(2)12-8-15(26-5)13(14(25)6-7-24(3)4)9-16(12)27-17-10-22-19(21)23-18(17)20;;/h10-17H,1-9H3;6-11H,1-5H3,(H4,20,21,22,23);1H3;1H2/b11-10+,27-15-,28-16?;7-6+;;.
What are the key properties of azane;(E)-1-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]-3-(dimethylamino)prop-2-en-1-one;N'-[2-(dimethylaminomethylideneamino)-5-[5-[(E)-3-(dimethylamino)prop-2-enoyl]-4-methoxy-2-propan-2-ylphenoxy]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;hydrate?
azane;(E)-1-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]-3-(dimethylamino)prop-2-en-1-one;N'-[2-(dimethylaminomethylideneamino)-5-[5-[(E)-3-(dimethylamino)prop-2-enoyl]-4-methoxy-2-propan-2-ylphenoxy]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;hydrate has a molecular weight of 888.09 g/mol, XLogP of 6.26, 18 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for azane;(E)-1-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]-3-(dimethylamino)prop-2-en-1-one;N'-[2-(dimethylaminomethylideneamino)-5-[5-[(E)-3-(dimethylamino)prop-2-enoyl]-4-methoxy-2-propan-2-ylphenoxy]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;hydrate is sourced from PubChem (CID 157129022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).