2-[[2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-6-carbamoylpyrimidin-4-yl]amino]-5-[[6-carbamoyl-2-[4-(4-cyanophenoxy)-5-methylcyclohexa-1,3-dien-1-yl]pyrimidin-4-yl]amino]hexanediamide

C41H38ClN13O6 — CID 123983565

IUPAC2-[[2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-6-carbamoylpyrimidin-4-yl]amino]-5-[[6-carbamoyl-2-[4-(4-cyanophenoxy)-5-methylcyclohexa-1,3-dien-1-yl]pyrimidin-4-yl]amino]hexanediamide
SMILESCC1CC(c2nc(NC(CCC(Nc3cc(C(N)=O)nc(Oc4ccc(Cl)cc4-c4ccnc(N)c4)n3)C(N)=O)C(N)=O)cc(C(N)=O)n2)=CC=C1Oc1ccc(C#N)cc1
InChIInChI=1S/C41H38ClN13O6/c1-20-14-23(4-10-31(20)60-25-6-2-21(19-43)3-7-25)40-52-29(38(47)58)17-34(54-40)50-27(36(45)56)8-9-28(37(46)57)51-35-18-30(39(48)59)53-41(55-35)61-32-11-5-24(42)16-26(32)22-12-13-49-33(44)15-22/h2-7,10-13,15-18,20,27-28H,8-9,14H2,1H3,(H2,44,49)(H2,45,56)(H2,46,57)(H2,47,58)(H2,48,59)(H,50,52,54)(H,51,53,55)
InChIKeyRNYDTSBZOVNJNN-UHFFFAOYSA-N
MW844.29 g/mol
LogP3.82
Rot. Bonds17

About 2-[[2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-6-carbamoylpyrimidin-4-yl]amino]-5-[[6-carbamoyl-2-[4-(4-cyanophenoxy)-5-methylcyclohexa-1,3-dien-1-yl]pyrimidin-4-yl]amino]hexanediamide

2-[[2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-6-carbamoylpyrimidin-4-yl]amino]-5-[[6-carbamoyl-2-[4-(4-cyanophenoxy)-5-methylcyclohexa-1,3-dien-1-yl]pyrimidin-4-yl]amino]hexanediamide (PubChem CID 123983565) has the molecular formula C41H38ClN13O6 and a molecular weight of 844.29 g/mol. Its IUPAC name is 2-[[2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-6-carbamoylpyrimidin-4-yl]amino]-5-[[6-carbamoyl-2-[4-(4-cyanophenoxy)-5-methylcyclohexa-1,3-dien-1-yl]pyrimidin-4-yl]amino]hexanediamide.

Molecular Properties

Compound Name2-[[2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-6-carbamoylpyrimidin-4-yl]amino]-5-[[6-carbamoyl-2-[4-(4-cyanophenoxy)-5-methylcyclohexa-1,3-dien-1-yl]pyrimidin-4-yl]amino]hexanediamide
PubChem CID123983565
Molecular FormulaC41H38ClN13O6
Molecular Weight844.29 g/mol
Exact Mass843.28
IUPAC Name2-[[2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-6-carbamoylpyrimidin-4-yl]amino]-5-[[6-carbamoyl-2-[4-(4-cyanophenoxy)-5-methylcyclohexa-1,3-dien-1-yl]pyrimidin-4-yl]amino]hexanediamide
SMILESCC1CC(c2nc(NC(CCC(Nc3cc(C(N)=O)nc(Oc4ccc(Cl)cc4-c4ccnc(N)c4)n3)C(N)=O)C(N)=O)cc(C(N)=O)n2)=CC=C1Oc1ccc(C#N)cc1
InChIInChI=1S/C41H38ClN13O6/c1-20-14-23(4-10-31(20)60-25-6-2-21(19-43)3-7-25)40-52-29(38(47)58)17-34(54-40)50-27(36(45)56)8-9-28(37(46)57)51-35-18-30(39(48)59)53-41(55-35)61-32-11-5-24(42)16-26(32)22-12-13-49-33(44)15-22/h2-7,10-13,15-18,20,27-28H,8-9,14H2,1H3,(H2,44,49)(H2,45,56)(H2,46,57)(H2,47,58)(H2,48,59)(H,50,52,54)(H,51,53,55)
InChIKeyRNYDTSBZOVNJNN-UHFFFAOYSA-N
XLogP3.82
TPSA329.14 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.29
LogP ≤ 53.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze 2-[[2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-6-carbamoylpyrimidin-4-yl]amino]-5-[[6-carbamoyl-2-[4-(4-cyanophenoxy)-5-methylcyclohexa-1,3-dien-1-yl]pyrimidin-4-yl]amino]hexanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-6-carbamoylpyrimidin-4-yl]amino]-5-[[6-carbamoyl-2-[4-(4-cyanophenoxy)-5-methylcyclohexa-1,3-dien-1-yl]pyrimidin-4-yl]amino]hexanediamide?
The IUPAC name of 2-[[2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-6-carbamoylpyrimidin-4-yl]amino]-5-[[6-carbamoyl-2-[4-(4-cyanophenoxy)-5-methylcyclohexa-1,3-dien-1-yl]pyrimidin-4-yl]amino]hexanediamide (CID 123983565) is 2-[[2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-6-carbamoylpyrimidin-4-yl]amino]-5-[[6-carbamoyl-2-[4-(4-cyanophenoxy)-5-methylcyclohexa-1,3-dien-1-yl]pyrimidin-4-yl]amino]hexanediamide.
What is the SMILES notation for 2-[[2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-6-carbamoylpyrimidin-4-yl]amino]-5-[[6-carbamoyl-2-[4-(4-cyanophenoxy)-5-methylcyclohexa-1,3-dien-1-yl]pyrimidin-4-yl]amino]hexanediamide?
The canonical SMILES for 2-[[2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-6-carbamoylpyrimidin-4-yl]amino]-5-[[6-carbamoyl-2-[4-(4-cyanophenoxy)-5-methylcyclohexa-1,3-dien-1-yl]pyrimidin-4-yl]amino]hexanediamide is CC1CC(c2nc(NC(CCC(Nc3cc(C(N)=O)nc(Oc4ccc(Cl)cc4-c4ccnc(N)c4)n3)C(N)=O)C(N)=O)cc(C(N)=O)n2)=CC=C1Oc1ccc(C#N)cc1.
What is the InChIKey of 2-[[2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-6-carbamoylpyrimidin-4-yl]amino]-5-[[6-carbamoyl-2-[4-(4-cyanophenoxy)-5-methylcyclohexa-1,3-dien-1-yl]pyrimidin-4-yl]amino]hexanediamide?
The InChIKey is RNYDTSBZOVNJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38ClN13O6/c1-20-14-23(4-10-31(20)60-25-6-2-21(19-43)3-7-25)40-52-29(38(47)58)17-34(54-40)50-27(36(45)56)8-9-28(37(46)57)51-35-18-30(39(48)59)53-41(55-35)61-32-11-5-24(42)16-26(32)22-12-13-49-33(44)15-22/h2-7,10-13,15-18,20,27-28H,8-9,14H2,1H3,(H2,44,49)(H2,45,56)(H2,46,57)(H2,47,58)(H2,48,59)(H,50,52,54)(H,51,53,55).
What are the key properties of 2-[[2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-6-carbamoylpyrimidin-4-yl]amino]-5-[[6-carbamoyl-2-[4-(4-cyanophenoxy)-5-methylcyclohexa-1,3-dien-1-yl]pyrimidin-4-yl]amino]hexanediamide?
2-[[2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-6-carbamoylpyrimidin-4-yl]amino]-5-[[6-carbamoyl-2-[4-(4-cyanophenoxy)-5-methylcyclohexa-1,3-dien-1-yl]pyrimidin-4-yl]amino]hexanediamide has a molecular weight of 844.29 g/mol, XLogP of 3.82, 17 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-6-carbamoylpyrimidin-4-yl]amino]-5-[[6-carbamoyl-2-[4-(4-cyanophenoxy)-5-methylcyclohexa-1,3-dien-1-yl]pyrimidin-4-yl]amino]hexanediamide is sourced from PubChem (CID 123983565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).