N-[4-[[2-[[5-(dimethylcarbamoyl)-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide

C38H41F2N9O7S — CID 169490154

IUPACN-[4-[[2-[[5-(dimethylcarbamoyl)-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide
SMILESCC(C)N1CC(C(=O)Nc2ccc(Oc3ccnc(Nc4ccc(C(=O)N(C)C)c(N5CCN(S(C)(=O)=O)CC5)n4)c3)c(F)c2)C(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C38H41F2N9O7S/c1-23(2)48-22-29(37(52)49(38(48)53)26-9-6-24(39)7-10-26)35(50)42-25-8-12-31(30(40)20-25)56-27-14-15-41-33(21-27)43-32-13-11-28(36(51)45(3)4)34(44-32)46-16-18-47(19-17-46)57(5,54)55/h6-15,20-21,23,29H,16-19,22H2,1-5H3,(H,42,50)(H,41,43,44)
InChIKeyNRSSZOUUTVNWHS-UHFFFAOYSA-N
MW805.87 g/mol
LogP4.51
Rot. Bonds11

About N-[4-[[2-[[5-(dimethylcarbamoyl)-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide

N-[4-[[2-[[5-(dimethylcarbamoyl)-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide (PubChem CID 169490154) has the molecular formula C38H41F2N9O7S and a molecular weight of 805.87 g/mol. Its IUPAC name is N-[4-[[2-[[5-(dimethylcarbamoyl)-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-[[5-(dimethylcarbamoyl)-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide
PubChem CID169490154
Molecular FormulaC38H41F2N9O7S
Molecular Weight805.87 g/mol
Exact Mass805.28
IUPAC NameN-[4-[[2-[[5-(dimethylcarbamoyl)-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide
SMILESCC(C)N1CC(C(=O)Nc2ccc(Oc3ccnc(Nc4ccc(C(=O)N(C)C)c(N5CCN(S(C)(=O)=O)CC5)n4)c3)c(F)c2)C(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C38H41F2N9O7S/c1-23(2)48-22-29(37(52)49(38(48)53)26-9-6-24(39)7-10-26)35(50)42-25-8-12-31(30(40)20-25)56-27-14-15-41-33(21-27)43-32-13-11-28(36(51)45(3)4)34(44-32)46-16-18-47(19-17-46)57(5,54)55/h6-15,20-21,23,29H,16-19,22H2,1-5H3,(H,42,50)(H,41,43,44)
InChIKeyNRSSZOUUTVNWHS-UHFFFAOYSA-N
XLogP4.51
TPSA177.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.87
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[[5-(dimethylcarbamoyl)-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide?
The IUPAC name of N-[4-[[2-[[5-(dimethylcarbamoyl)-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide (CID 169490154) is N-[4-[[2-[[5-(dimethylcarbamoyl)-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide.
What is the SMILES notation for N-[4-[[2-[[5-(dimethylcarbamoyl)-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide?
The canonical SMILES for N-[4-[[2-[[5-(dimethylcarbamoyl)-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide is CC(C)N1CC(C(=O)Nc2ccc(Oc3ccnc(Nc4ccc(C(=O)N(C)C)c(N5CCN(S(C)(=O)=O)CC5)n4)c3)c(F)c2)C(=O)N(c2ccc(F)cc2)C1=O.
What is the InChIKey of N-[4-[[2-[[5-(dimethylcarbamoyl)-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide?
The InChIKey is NRSSZOUUTVNWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F2N9O7S/c1-23(2)48-22-29(37(52)49(38(48)53)26-9-6-24(39)7-10-26)35(50)42-25-8-12-31(30(40)20-25)56-27-14-15-41-33(21-27)43-32-13-11-28(36(51)45(3)4)34(44-32)46-16-18-47(19-17-46)57(5,54)55/h6-15,20-21,23,29H,16-19,22H2,1-5H3,(H,42,50)(H,41,43,44).
What are the key properties of N-[4-[[2-[[5-(dimethylcarbamoyl)-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide?
N-[4-[[2-[[5-(dimethylcarbamoyl)-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide has a molecular weight of 805.87 g/mol, XLogP of 4.51, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[[5-(dimethylcarbamoyl)-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 169490154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).