[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl] N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]anilino]-N-phenylcarbamate

C35H25N11O3S — CID 91425877

IUPAC[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl] N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]anilino]-N-phenylcarbamate
SMILESCc1nnc(NC(=O)N(c2cccc(C#Cc3cnc(N)nc3)c2)N(C(=O)Oc2cccc(C#Cc3cnc(N)nc3)c2)c2ccccc2)s1
InChIInChI=1S/C35H25N11O3S/c1-23-43-44-33(50-23)42-34(47)45(29-11-5-7-24(17-29)13-15-26-19-38-31(36)39-20-26)46(28-9-3-2-4-10-28)35(48)49-30-12-6-8-25(18-30)14-16-27-21-40-32(37)41-22-27/h2-12,17-22H,1H3,(H2,36,38,39)(H2,37,40,41)(H,42,44,47)
InChIKeySZEXEWCBLWAVEH-UHFFFAOYSA-N
MW679.73 g/mol
LogP5.05
Rot. Bonds4

About [3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl] N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]anilino]-N-phenylcarbamate

[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl] N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]anilino]-N-phenylcarbamate (PubChem CID 91425877) has the molecular formula C35H25N11O3S and a molecular weight of 679.73 g/mol. Its IUPAC name is [3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl] N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]anilino]-N-phenylcarbamate.

Molecular Properties

Compound Name[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl] N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]anilino]-N-phenylcarbamate
PubChem CID91425877
Molecular FormulaC35H25N11O3S
Molecular Weight679.73 g/mol
Exact Mass679.19
IUPAC Name[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl] N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]anilino]-N-phenylcarbamate
SMILESCc1nnc(NC(=O)N(c2cccc(C#Cc3cnc(N)nc3)c2)N(C(=O)Oc2cccc(C#Cc3cnc(N)nc3)c2)c2ccccc2)s1
InChIInChI=1S/C35H25N11O3S/c1-23-43-44-33(50-23)42-34(47)45(29-11-5-7-24(17-29)13-15-26-19-38-31(36)39-20-26)46(28-9-3-2-4-10-28)35(48)49-30-12-6-8-25(18-30)14-16-27-21-40-32(37)41-22-27/h2-12,17-22H,1H3,(H2,36,38,39)(H2,37,40,41)(H,42,44,47)
InChIKeySZEXEWCBLWAVEH-UHFFFAOYSA-N
XLogP5.05
TPSA191.26 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.73
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl] N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]anilino]-N-phenylcarbamate?
The IUPAC name of [3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl] N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]anilino]-N-phenylcarbamate (CID 91425877) is [3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl] N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]anilino]-N-phenylcarbamate.
What is the SMILES notation for [3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl] N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]anilino]-N-phenylcarbamate?
The canonical SMILES for [3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl] N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]anilino]-N-phenylcarbamate is Cc1nnc(NC(=O)N(c2cccc(C#Cc3cnc(N)nc3)c2)N(C(=O)Oc2cccc(C#Cc3cnc(N)nc3)c2)c2ccccc2)s1.
What is the InChIKey of [3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl] N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]anilino]-N-phenylcarbamate?
The InChIKey is SZEXEWCBLWAVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25N11O3S/c1-23-43-44-33(50-23)42-34(47)45(29-11-5-7-24(17-29)13-15-26-19-38-31(36)39-20-26)46(28-9-3-2-4-10-28)35(48)49-30-12-6-8-25(18-30)14-16-27-21-40-32(37)41-22-27/h2-12,17-22H,1H3,(H2,36,38,39)(H2,37,40,41)(H,42,44,47).
What are the key properties of [3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl] N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]anilino]-N-phenylcarbamate?
[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl] N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]anilino]-N-phenylcarbamate has a molecular weight of 679.73 g/mol, XLogP of 5.05, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl] N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]anilino]-N-phenylcarbamate is sourced from PubChem (CID 91425877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).