4-[5-(prop-2-enoxymethyl)furan-3-yl]-N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;(9E)-15-(2-pyrrolidin-1-ylethoxy)-4,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene

C54H64N8O8 — CID 158511819

IUPAC4-[5-(prop-2-enoxymethyl)furan-3-yl]-N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;(9E)-15-(2-pyrrolidin-1-ylethoxy)-4,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene
SMILESC1=C\COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2coc(c2)COC/1.C=CCOCc1cc(-c2ccnc(Nc3ccc(OCCN4CCCC4)c(COCC=C)c3)n2)co1
InChIInChI=1S/C28H34N4O4.C26H30N4O4/c1-3-14-33-19-23-17-24(7-8-27(23)35-16-13-32-11-5-6-12-32)30-28-29-10-9-26(31-28)22-18-25(36-20-22)21-34-15-4-2;1-2-10-30(9-1)11-14-33-25-6-5-22-15-21(25)17-31-12-3-4-13-32-19-23-16-20(18-34-23)24-7-8-27-26(28-22)29-24/h3-4,7-10,17-18,20H,1-2,5-6,11-16,19,21H2,(H,29,30,31);3-8,15-16,18H,1-2,9-14,17,19H2,(H,27,28,29)/b;4-3-
InChIKeyHLDQIKZKWWRWFQ-QGAMPUOQSA-N
MW953.15 g/mol
LogP9.92
Rot. Bonds19

About 4-[5-(prop-2-enoxymethyl)furan-3-yl]-N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;(9E)-15-(2-pyrrolidin-1-ylethoxy)-4,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene

4-[5-(prop-2-enoxymethyl)furan-3-yl]-N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;(9E)-15-(2-pyrrolidin-1-ylethoxy)-4,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene (PubChem CID 158511819) has the molecular formula C54H64N8O8 and a molecular weight of 953.15 g/mol. Its IUPAC name is 4-[5-(prop-2-enoxymethyl)furan-3-yl]-N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;(9E)-15-(2-pyrrolidin-1-ylethoxy)-4,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene.

Molecular Properties

Compound Name4-[5-(prop-2-enoxymethyl)furan-3-yl]-N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;(9E)-15-(2-pyrrolidin-1-ylethoxy)-4,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene
PubChem CID158511819
Molecular FormulaC54H64N8O8
Molecular Weight953.15 g/mol
Exact Mass952.48
IUPAC Name4-[5-(prop-2-enoxymethyl)furan-3-yl]-N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;(9E)-15-(2-pyrrolidin-1-ylethoxy)-4,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene
SMILESC1=C\COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2coc(c2)COC/1.C=CCOCc1cc(-c2ccnc(Nc3ccc(OCCN4CCCC4)c(COCC=C)c3)n2)co1
InChIInChI=1S/C28H34N4O4.C26H30N4O4/c1-3-14-33-19-23-17-24(7-8-27(23)35-16-13-32-11-5-6-12-32)30-28-29-10-9-26(31-28)22-18-25(36-20-22)21-34-15-4-2;1-2-10-30(9-1)11-14-33-25-6-5-22-15-21(25)17-31-12-3-4-13-32-19-23-16-20(18-34-23)24-7-8-27-26(28-22)29-24/h3-4,7-10,17-18,20H,1-2,5-6,11-16,19,21H2,(H,29,30,31);3-8,15-16,18H,1-2,9-14,17,19H2,(H,27,28,29)/b;4-3-
InChIKeyHLDQIKZKWWRWFQ-QGAMPUOQSA-N
XLogP9.92
TPSA163.76 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.15
LogP ≤ 59.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4-[5-(prop-2-enoxymethyl)furan-3-yl]-N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;(9E)-15-(2-pyrrolidin-1-ylethoxy)-4,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene with MolForge

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Related Compounds

Sb-1578
CID 16750271
(9E)-12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene
CID 16739508
(9E)-15-(2-methoxyethoxy)-12-methyl-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene
CID 16739935
(9E)-15-(2-pyrrolidin-1-ylethoxy)-4,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene
CID 16750304
15-(2-Pyrrolidin-1-ylethoxy)-7,12,26-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene
CID 73321258
N-[3-pent-4-enyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[5-(prop-2-enoxymethyl)furan-2-yl]pyrimidin-2-amine
CID 57618557
4-[5-(prop-2-enoxymethyl)furan-3-yl]-N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine
CID 57618565
4-[5-(prop-2-enoxymethyl)furan-2-yl]-N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine
CID 57618600
(9E)-12-methyl-15-(4-methylpiperazin-1-yl)-4,7-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene
CID 57911937
(9E)-15-(2-methoxyethoxy)-12-methyl-4,7-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene
CID 57911938
N-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]furan-2-carboxamide
CID 58588137
12-Methyl-15-(2-pyrrolidin-1-ylethoxy)-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene
CID 73317285

Frequently Asked Questions

What is the IUPAC name of 4-[5-(prop-2-enoxymethyl)furan-3-yl]-N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;(9E)-15-(2-pyrrolidin-1-ylethoxy)-4,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene?
The IUPAC name of 4-[5-(prop-2-enoxymethyl)furan-3-yl]-N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;(9E)-15-(2-pyrrolidin-1-ylethoxy)-4,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene (CID 158511819) is 4-[5-(prop-2-enoxymethyl)furan-3-yl]-N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;(9E)-15-(2-pyrrolidin-1-ylethoxy)-4,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene.
What is the SMILES notation for 4-[5-(prop-2-enoxymethyl)furan-3-yl]-N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;(9E)-15-(2-pyrrolidin-1-ylethoxy)-4,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene?
The canonical SMILES for 4-[5-(prop-2-enoxymethyl)furan-3-yl]-N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;(9E)-15-(2-pyrrolidin-1-ylethoxy)-4,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene is C1=C\COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2coc(c2)COC/1.C=CCOCc1cc(-c2ccnc(Nc3ccc(OCCN4CCCC4)c(COCC=C)c3)n2)co1.
What is the InChIKey of 4-[5-(prop-2-enoxymethyl)furan-3-yl]-N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;(9E)-15-(2-pyrrolidin-1-ylethoxy)-4,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene?
The InChIKey is HLDQIKZKWWRWFQ-QGAMPUOQSA-N. The full InChI is InChI=1S/C28H34N4O4.C26H30N4O4/c1-3-14-33-19-23-17-24(7-8-27(23)35-16-13-32-11-5-6-12-32)30-28-29-10-9-26(31-28)22-18-25(36-20-22)21-34-15-4-2;1-2-10-30(9-1)11-14-33-25-6-5-22-15-21(25)17-31-12-3-4-13-32-19-23-16-20(18-34-23)24-7-8-27-26(28-22)29-24/h3-4,7-10,17-18,20H,1-2,5-6,11-16,19,21H2,(H,29,30,31);3-8,15-16,18H,1-2,9-14,17,19H2,(H,27,28,29)/b;4-3-.
What are the key properties of 4-[5-(prop-2-enoxymethyl)furan-3-yl]-N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;(9E)-15-(2-pyrrolidin-1-ylethoxy)-4,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene?
4-[5-(prop-2-enoxymethyl)furan-3-yl]-N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;(9E)-15-(2-pyrrolidin-1-ylethoxy)-4,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene has a molecular weight of 953.15 g/mol, XLogP of 9.92, 19 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(prop-2-enoxymethyl)furan-3-yl]-N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine;(9E)-15-(2-pyrrolidin-1-ylethoxy)-4,7,12-trioxa-19,21,24-triazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,5(26),9,14,16,18(25),20,22-nonaene is sourced from PubChem (CID 158511819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).