N-[2-amino-5-[8-(3-chloro-4-fluoroanilino)-1,5-naphthyridin-2-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide

C25H25ClFN7O3S — CID 137370642

IUPACN-[2-amino-5-[8-(3-chloro-4-fluoroanilino)-1,5-naphthyridin-2-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide
SMILESNc1ncc(-c2ccc3nccc(Nc4ccc(F)c(Cl)c4)c3n2)cc1NS(=O)(=O)CCN1CCOCC1
InChIInChI=1S/C25H25ClFN7O3S/c26-18-14-17(1-2-19(18)27)31-22-5-6-29-21-4-3-20(32-24(21)22)16-13-23(25(28)30-15-16)33-38(35,36)12-9-34-7-10-37-11-8-34/h1-6,13-15,33H,7-12H2,(H2,28,30)(H,29,31)
InChIKeyCHCCVUMBCORIHC-UHFFFAOYSA-N
MW558.04 g/mol
LogP3.88
Rot. Bonds8

About N-[2-amino-5-[8-(3-chloro-4-fluoroanilino)-1,5-naphthyridin-2-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide

N-[2-amino-5-[8-(3-chloro-4-fluoroanilino)-1,5-naphthyridin-2-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide (PubChem CID 137370642) has the molecular formula C25H25ClFN7O3S and a molecular weight of 558.04 g/mol. Its IUPAC name is N-[2-amino-5-[8-(3-chloro-4-fluoroanilino)-1,5-naphthyridin-2-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide.

Molecular Properties

Compound NameN-[2-amino-5-[8-(3-chloro-4-fluoroanilino)-1,5-naphthyridin-2-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide
PubChem CID137370642
Molecular FormulaC25H25ClFN7O3S
Molecular Weight558.04 g/mol
Exact Mass557.14
IUPAC NameN-[2-amino-5-[8-(3-chloro-4-fluoroanilino)-1,5-naphthyridin-2-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide
SMILESNc1ncc(-c2ccc3nccc(Nc4ccc(F)c(Cl)c4)c3n2)cc1NS(=O)(=O)CCN1CCOCC1
InChIInChI=1S/C25H25ClFN7O3S/c26-18-14-17(1-2-19(18)27)31-22-5-6-29-21-4-3-20(32-24(21)22)16-13-23(25(28)30-15-16)33-38(35,36)12-9-34-7-10-37-11-8-34/h1-6,13-15,33H,7-12H2,(H2,28,30)(H,29,31)
InChIKeyCHCCVUMBCORIHC-UHFFFAOYSA-N
XLogP3.88
TPSA135.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.04
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-5-[8-(3-chloro-4-fluoroanilino)-1,5-naphthyridin-2-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide?
The IUPAC name of N-[2-amino-5-[8-(3-chloro-4-fluoroanilino)-1,5-naphthyridin-2-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide (CID 137370642) is N-[2-amino-5-[8-(3-chloro-4-fluoroanilino)-1,5-naphthyridin-2-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide.
What is the SMILES notation for N-[2-amino-5-[8-(3-chloro-4-fluoroanilino)-1,5-naphthyridin-2-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide?
The canonical SMILES for N-[2-amino-5-[8-(3-chloro-4-fluoroanilino)-1,5-naphthyridin-2-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide is Nc1ncc(-c2ccc3nccc(Nc4ccc(F)c(Cl)c4)c3n2)cc1NS(=O)(=O)CCN1CCOCC1.
What is the InChIKey of N-[2-amino-5-[8-(3-chloro-4-fluoroanilino)-1,5-naphthyridin-2-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide?
The InChIKey is CHCCVUMBCORIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN7O3S/c26-18-14-17(1-2-19(18)27)31-22-5-6-29-21-4-3-20(32-24(21)22)16-13-23(25(28)30-15-16)33-38(35,36)12-9-34-7-10-37-11-8-34/h1-6,13-15,33H,7-12H2,(H2,28,30)(H,29,31).
What are the key properties of N-[2-amino-5-[8-(3-chloro-4-fluoroanilino)-1,5-naphthyridin-2-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide?
N-[2-amino-5-[8-(3-chloro-4-fluoroanilino)-1,5-naphthyridin-2-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide has a molecular weight of 558.04 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-5-[8-(3-chloro-4-fluoroanilino)-1,5-naphthyridin-2-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide is sourced from PubChem (CID 137370642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).