6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-(ethylamino)pyridine-3-carboxamide;6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-(2-hydroxyethyl)pyridine-3-carboxamide

C50H59F2N15O7S — CID 87115040

IUPAC6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-(ethylamino)pyridine-3-carboxamide;6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-(2-hydroxyethyl)pyridine-3-carboxamide
SMILESCCNc1nc(-c2ccc(NC(=O)NCc3ccc(N)nc3)c(F)c2)ccc1C(=O)NCCN1CCS(=O)(=O)CC1.CCNc1nc(-c2ccc(NC(=O)NCc3ccc(N)nc3)c(F)c2)ccc1C(=O)NCCO
InChIInChI=1S/C27H33FN8O4S.C23H26FN7O3/c1-2-30-25-20(26(37)31-9-10-36-11-13-41(39,40)14-12-36)5-7-22(34-25)19-4-6-23(21(28)15-19)35-27(38)33-17-18-3-8-24(29)32-16-18;1-2-26-21-16(22(33)27-9-10-32)5-7-18(30-21)15-4-6-19(17(24)11-15)31-23(34)29-13-14-3-8-20(25)28-12-14/h3-8,15-16H,2,9-14,17H2,1H3,(H2,29,32)(H,30,34)(H,31,37)(H2,33,35,38);3-8,11-12,32H,2,9-10,13H2,1H3,(H2,25,28)(H,26,30)(H,27,33)(H2,29,31,34)
InChIKeySUKHBFLTKOJJON-UHFFFAOYSA-N
MW1052.18 g/mol
LogP4.42
Rot. Bonds19

About 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-(ethylamino)pyridine-3-carboxamide;6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-(2-hydroxyethyl)pyridine-3-carboxamide

6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-(ethylamino)pyridine-3-carboxamide;6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-(2-hydroxyethyl)pyridine-3-carboxamide (PubChem CID 87115040) has the molecular formula C50H59F2N15O7S and a molecular weight of 1052.18 g/mol. Its IUPAC name is 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-(ethylamino)pyridine-3-carboxamide;6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-(2-hydroxyethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-(ethylamino)pyridine-3-carboxamide;6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-(2-hydroxyethyl)pyridine-3-carboxamide
PubChem CID87115040
Molecular FormulaC50H59F2N15O7S
Molecular Weight1052.18 g/mol
Exact Mass1051.44
IUPAC Name6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-(ethylamino)pyridine-3-carboxamide;6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-(2-hydroxyethyl)pyridine-3-carboxamide
SMILESCCNc1nc(-c2ccc(NC(=O)NCc3ccc(N)nc3)c(F)c2)ccc1C(=O)NCCN1CCS(=O)(=O)CC1.CCNc1nc(-c2ccc(NC(=O)NCc3ccc(N)nc3)c(F)c2)ccc1C(=O)NCCO
InChIInChI=1S/C27H33FN8O4S.C23H26FN7O3/c1-2-30-25-20(26(37)31-9-10-36-11-13-41(39,40)14-12-36)5-7-22(34-25)19-4-6-23(21(28)15-19)35-27(38)33-17-18-3-8-24(29)32-16-18;1-2-26-21-16(22(33)27-9-10-32)5-7-18(30-21)15-4-6-19(17(24)11-15)31-23(34)29-13-14-3-8-20(25)28-12-14/h3-8,15-16H,2,9-14,17H2,1H3,(H2,29,32)(H,30,34)(H,31,37)(H2,33,35,38);3-8,11-12,32H,2,9-10,13H2,1H3,(H2,25,28)(H,26,30)(H,27,33)(H2,29,31,34)
InChIKeySUKHBFLTKOJJON-UHFFFAOYSA-N
XLogP4.42
TPSA325.73 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001052.18
LogP ≤ 54.42
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Analyze 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-(ethylamino)pyridine-3-carboxamide;6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-(2-hydroxyethyl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-(ethylamino)pyridine-3-carboxamide;6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-(2-hydroxyethyl)pyridine-3-carboxamide?
The IUPAC name of 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-(ethylamino)pyridine-3-carboxamide;6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-(2-hydroxyethyl)pyridine-3-carboxamide (CID 87115040) is 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-(ethylamino)pyridine-3-carboxamide;6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-(2-hydroxyethyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-(ethylamino)pyridine-3-carboxamide;6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-(2-hydroxyethyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-(ethylamino)pyridine-3-carboxamide;6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-(2-hydroxyethyl)pyridine-3-carboxamide is CCNc1nc(-c2ccc(NC(=O)NCc3ccc(N)nc3)c(F)c2)ccc1C(=O)NCCN1CCS(=O)(=O)CC1.CCNc1nc(-c2ccc(NC(=O)NCc3ccc(N)nc3)c(F)c2)ccc1C(=O)NCCO.
What is the InChIKey of 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-(ethylamino)pyridine-3-carboxamide;6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-(2-hydroxyethyl)pyridine-3-carboxamide?
The InChIKey is SUKHBFLTKOJJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN8O4S.C23H26FN7O3/c1-2-30-25-20(26(37)31-9-10-36-11-13-41(39,40)14-12-36)5-7-22(34-25)19-4-6-23(21(28)15-19)35-27(38)33-17-18-3-8-24(29)32-16-18;1-2-26-21-16(22(33)27-9-10-32)5-7-18(30-21)15-4-6-19(17(24)11-15)31-23(34)29-13-14-3-8-20(25)28-12-14/h3-8,15-16H,2,9-14,17H2,1H3,(H2,29,32)(H,30,34)(H,31,37)(H2,33,35,38);3-8,11-12,32H,2,9-10,13H2,1H3,(H2,25,28)(H,26,30)(H,27,33)(H2,29,31,34).
What are the key properties of 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-(ethylamino)pyridine-3-carboxamide;6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-(2-hydroxyethyl)pyridine-3-carboxamide?
6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-(ethylamino)pyridine-3-carboxamide;6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-(2-hydroxyethyl)pyridine-3-carboxamide has a molecular weight of 1052.18 g/mol, XLogP of 4.42, 19 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-(ethylamino)pyridine-3-carboxamide;6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-(2-hydroxyethyl)pyridine-3-carboxamide is sourced from PubChem (CID 87115040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).