4-amino-N-cyclopropyl-7-[4-methoxy-2-(methylamino)pyrimidin-5-yl]quinoline-3-sulfonamide

C18H20N6O3S — CID 123592512

IUPAC4-amino-N-cyclopropyl-7-[4-methoxy-2-(methylamino)pyrimidin-5-yl]quinoline-3-sulfonamide
SMILESCNc1ncc(-c2ccc3c(N)c(S(=O)(=O)NC4CC4)cnc3c2)c(OC)n1
InChIInChI=1S/C18H20N6O3S/c1-20-18-22-8-13(17(23-18)27-2)10-3-6-12-14(7-10)21-9-15(16(12)19)28(25,26)24-11-4-5-11/h3,6-9,11,24H,4-5H2,1-2H3,(H2,19,21)(H,20,22,23)
InChIKeyYFANBNDEARMKSW-UHFFFAOYSA-N
MW400.46 g/mol
LogP1.76
Rot. Bonds6

About 4-amino-N-cyclopropyl-7-[4-methoxy-2-(methylamino)pyrimidin-5-yl]quinoline-3-sulfonamide

4-amino-N-cyclopropyl-7-[4-methoxy-2-(methylamino)pyrimidin-5-yl]quinoline-3-sulfonamide (PubChem CID 123592512) has the molecular formula C18H20N6O3S and a molecular weight of 400.46 g/mol. Its IUPAC name is 4-amino-N-cyclopropyl-7-[4-methoxy-2-(methylamino)pyrimidin-5-yl]quinoline-3-sulfonamide.

Molecular Properties

Compound Name4-amino-N-cyclopropyl-7-[4-methoxy-2-(methylamino)pyrimidin-5-yl]quinoline-3-sulfonamide
PubChem CID123592512
Molecular FormulaC18H20N6O3S
Molecular Weight400.46 g/mol
Exact Mass400.13
IUPAC Name4-amino-N-cyclopropyl-7-[4-methoxy-2-(methylamino)pyrimidin-5-yl]quinoline-3-sulfonamide
SMILESCNc1ncc(-c2ccc3c(N)c(S(=O)(=O)NC4CC4)cnc3c2)c(OC)n1
InChIInChI=1S/C18H20N6O3S/c1-20-18-22-8-13(17(23-18)27-2)10-3-6-12-14(7-10)21-9-15(16(12)19)28(25,26)24-11-4-5-11/h3,6-9,11,24H,4-5H2,1-2H3,(H2,19,21)(H,20,22,23)
InChIKeyYFANBNDEARMKSW-UHFFFAOYSA-N
XLogP1.76
TPSA132.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-cyclopropyl-7-[4-methoxy-2-(methylamino)pyrimidin-5-yl]quinoline-3-sulfonamide?
The IUPAC name of 4-amino-N-cyclopropyl-7-[4-methoxy-2-(methylamino)pyrimidin-5-yl]quinoline-3-sulfonamide (CID 123592512) is 4-amino-N-cyclopropyl-7-[4-methoxy-2-(methylamino)pyrimidin-5-yl]quinoline-3-sulfonamide.
What is the SMILES notation for 4-amino-N-cyclopropyl-7-[4-methoxy-2-(methylamino)pyrimidin-5-yl]quinoline-3-sulfonamide?
The canonical SMILES for 4-amino-N-cyclopropyl-7-[4-methoxy-2-(methylamino)pyrimidin-5-yl]quinoline-3-sulfonamide is CNc1ncc(-c2ccc3c(N)c(S(=O)(=O)NC4CC4)cnc3c2)c(OC)n1.
What is the InChIKey of 4-amino-N-cyclopropyl-7-[4-methoxy-2-(methylamino)pyrimidin-5-yl]quinoline-3-sulfonamide?
The InChIKey is YFANBNDEARMKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3S/c1-20-18-22-8-13(17(23-18)27-2)10-3-6-12-14(7-10)21-9-15(16(12)19)28(25,26)24-11-4-5-11/h3,6-9,11,24H,4-5H2,1-2H3,(H2,19,21)(H,20,22,23).
What are the key properties of 4-amino-N-cyclopropyl-7-[4-methoxy-2-(methylamino)pyrimidin-5-yl]quinoline-3-sulfonamide?
4-amino-N-cyclopropyl-7-[4-methoxy-2-(methylamino)pyrimidin-5-yl]quinoline-3-sulfonamide has a molecular weight of 400.46 g/mol, XLogP of 1.76, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-cyclopropyl-7-[4-methoxy-2-(methylamino)pyrimidin-5-yl]quinoline-3-sulfonamide is sourced from PubChem (CID 123592512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).