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

C27H33FN8O3S — CID 46918384

IUPAC6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]pyridine-3-carboxamide
SMILESCCNc1nc(-c2ccc(NC(=O)NCc3ccc(N)nc3)c(F)c2)ccc1C(=O)NCCN1CCS(=O)CC1
InChIInChI=1S/C27H33FN8O3S/c1-2-30-25-20(26(37)31-9-10-36-11-13-40(39)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/h3-8,15-16H,2,9-14,17H2,1H3,(H2,29,32)(H,30,34)(H,31,37)(H2,33,35,38)
InChIKeyDJVRNUHQOGHGPA-UHFFFAOYSA-N
MW568.68 g/mol
LogP2.41
Rot. Bonds10

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

6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]pyridine-3-carboxamide (PubChem CID 46918384) has the molecular formula C27H33FN8O3S and a molecular weight of 568.68 g/mol. Its IUPAC name is 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]pyridine-3-carboxamide
PubChem CID46918384
Molecular FormulaC27H33FN8O3S
Molecular Weight568.68 g/mol
Exact Mass568.24
IUPAC Name6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]pyridine-3-carboxamide
SMILESCCNc1nc(-c2ccc(NC(=O)NCc3ccc(N)nc3)c(F)c2)ccc1C(=O)NCCN1CCS(=O)CC1
InChIInChI=1S/C27H33FN8O3S/c1-2-30-25-20(26(37)31-9-10-36-11-13-40(39)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/h3-8,15-16H,2,9-14,17H2,1H3,(H2,29,32)(H,30,34)(H,31,37)(H2,33,35,38)
InChIKeyDJVRNUHQOGHGPA-UHFFFAOYSA-N
XLogP2.41
TPSA154.37 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.68
LogP ≤ 52.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]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]-2-(ethylamino)-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]pyridine-3-carboxamide?
The IUPAC name of 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]pyridine-3-carboxamide (CID 46918384) is 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]pyridine-3-carboxamide is CCNc1nc(-c2ccc(NC(=O)NCc3ccc(N)nc3)c(F)c2)ccc1C(=O)NCCN1CCS(=O)CC1.
What is the InChIKey of 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]pyridine-3-carboxamide?
The InChIKey is DJVRNUHQOGHGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN8O3S/c1-2-30-25-20(26(37)31-9-10-36-11-13-40(39)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/h3-8,15-16H,2,9-14,17H2,1H3,(H2,29,32)(H,30,34)(H,31,37)(H2,33,35,38).
What are the key properties of 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]pyridine-3-carboxamide?
6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]pyridine-3-carboxamide has a molecular weight of 568.68 g/mol, XLogP of 2.41, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]-3-fluorophenyl]-2-(ethylamino)-N-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 46918384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).