N-[5-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide

C24H23ClFN7O3S — CID 137371118

IUPACN-[5-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide
SMILESO=S(=O)(CCN1CCOCC1)Nc1cncc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)c1
InChIInChI=1S/C24H23ClFN7O3S/c25-19-12-17(1-2-20(19)26)30-24-23-22(28-15-29-24)4-3-21(31-23)16-11-18(14-27-13-16)32-37(34,35)10-7-33-5-8-36-9-6-33/h1-4,11-15,32H,5-10H2,(H,28,29,30)
InChIKeyFZOJNSNIOXHXRF-UHFFFAOYSA-N
MW544.01 g/mol
LogP3.70
Rot. Bonds8

About N-[5-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide

N-[5-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide (PubChem CID 137371118) has the molecular formula C24H23ClFN7O3S and a molecular weight of 544.01 g/mol. Its IUPAC name is N-[5-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide.

Molecular Properties

Compound NameN-[5-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide
PubChem CID137371118
Molecular FormulaC24H23ClFN7O3S
Molecular Weight544.01 g/mol
Exact Mass543.13
IUPAC NameN-[5-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide
SMILESO=S(=O)(CCN1CCOCC1)Nc1cncc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)c1
InChIInChI=1S/C24H23ClFN7O3S/c25-19-12-17(1-2-20(19)26)30-24-23-22(28-15-29-24)4-3-21(31-23)16-11-18(14-27-13-16)32-37(34,35)10-7-33-5-8-36-9-6-33/h1-4,11-15,32H,5-10H2,(H,28,29,30)
InChIKeyFZOJNSNIOXHXRF-UHFFFAOYSA-N
XLogP3.70
TPSA122.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.01
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide?
The IUPAC name of N-[5-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide (CID 137371118) is N-[5-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide.
What is the SMILES notation for N-[5-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide?
The canonical SMILES for N-[5-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide is O=S(=O)(CCN1CCOCC1)Nc1cncc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)c1.
What is the InChIKey of N-[5-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide?
The InChIKey is FZOJNSNIOXHXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN7O3S/c25-19-12-17(1-2-20(19)26)30-24-23-22(28-15-29-24)4-3-21(31-23)16-11-18(14-27-13-16)32-37(34,35)10-7-33-5-8-36-9-6-33/h1-4,11-15,32H,5-10H2,(H,28,29,30).
What are the key properties of N-[5-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide?
N-[5-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide has a molecular weight of 544.01 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-3-pyridinyl]-2-morpholin-4-ylethanesulfonamide is sourced from PubChem (CID 137371118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).