N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[5-(prop-2-enoxymethyl)thiophen-3-yl]pyrimidin-2-amine;(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-4-thia-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

C54H64N8O6S2 — CID 157385115

IUPACN-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[5-(prop-2-enoxymethyl)thiophen-3-yl]pyrimidin-2-amine;(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-4-thia-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)-c2csc(c2)COC/1.C=CCOCc1cc(-c2ccnc(Nc3ccc(OCCN4CCCC4)c(COCC=C)c3)n2)cs1
InChIInChI=1S/C28H34N4O3S.C26H30N4O3S/c1-3-14-33-19-22-17-24(7-8-27(22)35-16-13-32-11-5-6-12-32)30-28-29-10-9-26(31-28)23-18-25(36-21-23)20-34-15-4-2;1-2-10-30(9-1)11-14-33-25-6-5-22-15-20(25)17-31-12-3-4-13-32-18-23-16-21(19-34-23)24-7-8-27-26(28-22)29-24/h3-4,7-10,17-18,21H,1-2,5-6,11-16,19-20H2,(H,29,30,31);3-8,15-16,19H,1-2,9-14,17-18H2,(H,27,28,29)/b;4-3+
InChIKeyBLIMKSCXWGBAOD-SCBDLNNBSA-N
MW985.29 g/mol
LogP10.85
Rot. Bonds19

About N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[5-(prop-2-enoxymethyl)thiophen-3-yl]pyrimidin-2-amine;(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-4-thia-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

N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[5-(prop-2-enoxymethyl)thiophen-3-yl]pyrimidin-2-amine;(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-4-thia-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 157385115) has the molecular formula C54H64N8O6S2 and a molecular weight of 985.29 g/mol. Its IUPAC name is N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[5-(prop-2-enoxymethyl)thiophen-3-yl]pyrimidin-2-amine;(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-4-thia-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 NameN-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[5-(prop-2-enoxymethyl)thiophen-3-yl]pyrimidin-2-amine;(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-4-thia-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 CID157385115
Molecular FormulaC54H64N8O6S2
Molecular Weight985.29 g/mol
Exact Mass984.44
IUPAC NameN-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[5-(prop-2-enoxymethyl)thiophen-3-yl]pyrimidin-2-amine;(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-4-thia-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)-c2csc(c2)COC/1.C=CCOCc1cc(-c2ccnc(Nc3ccc(OCCN4CCCC4)c(COCC=C)c3)n2)cs1
InChIInChI=1S/C28H34N4O3S.C26H30N4O3S/c1-3-14-33-19-22-17-24(7-8-27(22)35-16-13-32-11-5-6-12-32)30-28-29-10-9-26(31-28)23-18-25(36-21-23)20-34-15-4-2;1-2-10-30(9-1)11-14-33-25-6-5-22-15-20(25)17-31-12-3-4-13-32-18-23-16-21(19-34-23)24-7-8-27-26(28-22)29-24/h3-4,7-10,17-18,21H,1-2,5-6,11-16,19-20H2,(H,29,30,31);3-8,15-16,19H,1-2,9-14,17-18H2,(H,27,28,29)/b;4-3+
InChIKeyBLIMKSCXWGBAOD-SCBDLNNBSA-N
XLogP10.85
TPSA137.48 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500985.29
LogP ≤ 510.85
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 N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[5-(prop-2-enoxymethyl)thiophen-3-yl]pyrimidin-2-amine;(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-4-thia-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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Frequently Asked Questions

What is the IUPAC name of N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[5-(prop-2-enoxymethyl)thiophen-3-yl]pyrimidin-2-amine;(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-4-thia-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 N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[5-(prop-2-enoxymethyl)thiophen-3-yl]pyrimidin-2-amine;(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-4-thia-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 157385115) is N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[5-(prop-2-enoxymethyl)thiophen-3-yl]pyrimidin-2-amine;(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-4-thia-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 N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[5-(prop-2-enoxymethyl)thiophen-3-yl]pyrimidin-2-amine;(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-4-thia-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 N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[5-(prop-2-enoxymethyl)thiophen-3-yl]pyrimidin-2-amine;(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-4-thia-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)-c2csc(c2)COC/1.C=CCOCc1cc(-c2ccnc(Nc3ccc(OCCN4CCCC4)c(COCC=C)c3)n2)cs1.
What is the InChIKey of N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[5-(prop-2-enoxymethyl)thiophen-3-yl]pyrimidin-2-amine;(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-4-thia-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 BLIMKSCXWGBAOD-SCBDLNNBSA-N. The full InChI is InChI=1S/C28H34N4O3S.C26H30N4O3S/c1-3-14-33-19-22-17-24(7-8-27(22)35-16-13-32-11-5-6-12-32)30-28-29-10-9-26(31-28)23-18-25(36-21-23)20-34-15-4-2;1-2-10-30(9-1)11-14-33-25-6-5-22-15-20(25)17-31-12-3-4-13-32-18-23-16-21(19-34-23)24-7-8-27-26(28-22)29-24/h3-4,7-10,17-18,21H,1-2,5-6,11-16,19-20H2,(H,29,30,31);3-8,15-16,19H,1-2,9-14,17-18H2,(H,27,28,29)/b;4-3+.
What are the key properties of N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[5-(prop-2-enoxymethyl)thiophen-3-yl]pyrimidin-2-amine;(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-4-thia-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?
N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[5-(prop-2-enoxymethyl)thiophen-3-yl]pyrimidin-2-amine;(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-4-thia-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 985.29 g/mol, XLogP of 10.85, 19 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[5-(prop-2-enoxymethyl)thiophen-3-yl]pyrimidin-2-amine;(9E)-15-(2-pyrrolidin-1-ylethoxy)-7,12-dioxa-4-thia-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 157385115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).