(E)-2-[2-[2-(methylamino)ethyl-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethyl]amino]ethyliminomethyl]-3-(methylideneamino)prop-2-enal;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-3-[6-methyl-5-[(Z)-prop-1-enyl]-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-amine

C46H65N13O4 — CID 153358642

IUPAC(E)-2-[2-[2-(methylamino)ethyl-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethyl]amino]ethyliminomethyl]-3-(methylideneamino)prop-2-enal;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-3-[6-methyl-5-[(Z)-prop-1-enyl]-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESC/C=C\c1cc(-c2nn(Cc3ccc4c(c3)CCN(C)C4)c3ncnc(N)c23)cnc1C.C=N/C=C(C=O)\C=N\CCN(CCNC)CCOCCOCCC(=O)N1CCNCC1
InChIInChI=1S/C25H27N7.C21H38N6O4/c1-4-5-18-11-21(12-27-16(18)2)23-22-24(26)28-15-29-25(22)32(30-23)13-17-6-7-20-14-31(3)9-8-19(20)10-17;1-22-4-8-26(9-5-25-18-20(19-28)17-23-2)12-14-31-16-15-30-13-3-21(29)27-10-6-24-7-11-27/h4-7,10-12,15H,8-9,13-14H2,1-3H3,(H2,26,28,29);17-19,22,24H,2-16H2,1H3/b5-4-;20-17+,25-18+
InChIKeyOKFTXWFKAIYGSZ-CWGRTGIHSA-N
MW864.11 g/mol
LogP3.07
Rot. Bonds22

About (E)-2-[2-[2-(methylamino)ethyl-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethyl]amino]ethyliminomethyl]-3-(methylideneamino)prop-2-enal;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-3-[6-methyl-5-[(Z)-prop-1-enyl]-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-amine

(E)-2-[2-[2-(methylamino)ethyl-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethyl]amino]ethyliminomethyl]-3-(methylideneamino)prop-2-enal;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-3-[6-methyl-5-[(Z)-prop-1-enyl]-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 153358642) has the molecular formula C46H65N13O4 and a molecular weight of 864.11 g/mol. Its IUPAC name is (E)-2-[2-[2-(methylamino)ethyl-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethyl]amino]ethyliminomethyl]-3-(methylideneamino)prop-2-enal;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-3-[6-methyl-5-[(Z)-prop-1-enyl]-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name(E)-2-[2-[2-(methylamino)ethyl-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethyl]amino]ethyliminomethyl]-3-(methylideneamino)prop-2-enal;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-3-[6-methyl-5-[(Z)-prop-1-enyl]-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID153358642
Molecular FormulaC46H65N13O4
Molecular Weight864.11 g/mol
Exact Mass863.53
IUPAC Name(E)-2-[2-[2-(methylamino)ethyl-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethyl]amino]ethyliminomethyl]-3-(methylideneamino)prop-2-enal;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-3-[6-methyl-5-[(Z)-prop-1-enyl]-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESC/C=C\c1cc(-c2nn(Cc3ccc4c(c3)CCN(C)C4)c3ncnc(N)c23)cnc1C.C=N/C=C(C=O)\C=N\CCN(CCNC)CCOCCOCCC(=O)N1CCNCC1
InChIInChI=1S/C25H27N7.C21H38N6O4/c1-4-5-18-11-21(12-27-16(18)2)23-22-24(26)28-15-29-25(22)32(30-23)13-17-6-7-20-14-31(3)9-8-19(20)10-17;1-22-4-8-26(9-5-25-18-20(19-28)17-23-2)12-14-31-16-15-30-13-3-21(29)27-10-6-24-7-11-27/h4-7,10-12,15H,8-9,13-14H2,1-3H3,(H2,26,28,29);17-19,22,24H,2-16H2,1H3/b5-4-;20-17+,25-18+
InChIKeyOKFTXWFKAIYGSZ-CWGRTGIHSA-N
XLogP3.07
TPSA193.61 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.11
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-[2-(methylamino)ethyl-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethyl]amino]ethyliminomethyl]-3-(methylideneamino)prop-2-enal;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-3-[6-methyl-5-[(Z)-prop-1-enyl]-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of (E)-2-[2-[2-(methylamino)ethyl-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethyl]amino]ethyliminomethyl]-3-(methylideneamino)prop-2-enal;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-3-[6-methyl-5-[(Z)-prop-1-enyl]-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 153358642) is (E)-2-[2-[2-(methylamino)ethyl-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethyl]amino]ethyliminomethyl]-3-(methylideneamino)prop-2-enal;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-3-[6-methyl-5-[(Z)-prop-1-enyl]-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for (E)-2-[2-[2-(methylamino)ethyl-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethyl]amino]ethyliminomethyl]-3-(methylideneamino)prop-2-enal;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-3-[6-methyl-5-[(Z)-prop-1-enyl]-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for (E)-2-[2-[2-(methylamino)ethyl-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethyl]amino]ethyliminomethyl]-3-(methylideneamino)prop-2-enal;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-3-[6-methyl-5-[(Z)-prop-1-enyl]-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-amine is C/C=C\c1cc(-c2nn(Cc3ccc4c(c3)CCN(C)C4)c3ncnc(N)c23)cnc1C.C=N/C=C(C=O)\C=N\CCN(CCNC)CCOCCOCCC(=O)N1CCNCC1.
What is the InChIKey of (E)-2-[2-[2-(methylamino)ethyl-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethyl]amino]ethyliminomethyl]-3-(methylideneamino)prop-2-enal;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-3-[6-methyl-5-[(Z)-prop-1-enyl]-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is OKFTXWFKAIYGSZ-CWGRTGIHSA-N. The full InChI is InChI=1S/C25H27N7.C21H38N6O4/c1-4-5-18-11-21(12-27-16(18)2)23-22-24(26)28-15-29-25(22)32(30-23)13-17-6-7-20-14-31(3)9-8-19(20)10-17;1-22-4-8-26(9-5-25-18-20(19-28)17-23-2)12-14-31-16-15-30-13-3-21(29)27-10-6-24-7-11-27/h4-7,10-12,15H,8-9,13-14H2,1-3H3,(H2,26,28,29);17-19,22,24H,2-16H2,1H3/b5-4-;20-17+,25-18+.
What are the key properties of (E)-2-[2-[2-(methylamino)ethyl-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethyl]amino]ethyliminomethyl]-3-(methylideneamino)prop-2-enal;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-3-[6-methyl-5-[(Z)-prop-1-enyl]-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-amine?
(E)-2-[2-[2-(methylamino)ethyl-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethyl]amino]ethyliminomethyl]-3-(methylideneamino)prop-2-enal;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-3-[6-methyl-5-[(Z)-prop-1-enyl]-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 864.11 g/mol, XLogP of 3.07, 22 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-[2-(methylamino)ethyl-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethyl]amino]ethyliminomethyl]-3-(methylideneamino)prop-2-enal;1-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-3-[6-methyl-5-[(Z)-prop-1-enyl]-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 153358642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).