N-(3-aminopropyl)-N-[[3-[2-[2-(3-chlorophenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide

C23H27ClFN5O2S — CID 58603508

IUPACN-(3-aminopropyl)-N-[[3-[2-[2-(3-chlorophenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)N(CCCN)Cc1cccc(-c2nc(NCCc3cccc(Cl)c3)ncc2F)c1
InChIInChI=1S/C23H27ClFN5O2S/c1-33(31,32)30(12-4-10-26)16-18-6-2-7-19(13-18)22-21(25)15-28-23(29-22)27-11-9-17-5-3-8-20(24)14-17/h2-3,5-8,13-15H,4,9-12,16,26H2,1H3,(H,27,28,29)
InChIKeyRPTMUCXOAXIWCA-UHFFFAOYSA-N
MW492.02 g/mol
LogP3.70
Rot. Bonds11

About N-(3-aminopropyl)-N-[[3-[2-[2-(3-chlorophenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide

N-(3-aminopropyl)-N-[[3-[2-[2-(3-chlorophenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide (PubChem CID 58603508) has the molecular formula C23H27ClFN5O2S and a molecular weight of 492.02 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[[3-[2-[2-(3-chlorophenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[[3-[2-[2-(3-chlorophenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide
PubChem CID58603508
Molecular FormulaC23H27ClFN5O2S
Molecular Weight492.02 g/mol
Exact Mass491.16
IUPAC NameN-(3-aminopropyl)-N-[[3-[2-[2-(3-chlorophenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)N(CCCN)Cc1cccc(-c2nc(NCCc3cccc(Cl)c3)ncc2F)c1
InChIInChI=1S/C23H27ClFN5O2S/c1-33(31,32)30(12-4-10-26)16-18-6-2-7-19(13-18)22-21(25)15-28-23(29-22)27-11-9-17-5-3-8-20(24)14-17/h2-3,5-8,13-15H,4,9-12,16,26H2,1H3,(H,27,28,29)
InChIKeyRPTMUCXOAXIWCA-UHFFFAOYSA-N
XLogP3.70
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.02
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[[3-[2-[2-(3-chlorophenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-(3-aminopropyl)-N-[[3-[2-[2-(3-chlorophenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide (CID 58603508) is N-(3-aminopropyl)-N-[[3-[2-[2-(3-chlorophenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[[3-[2-[2-(3-chlorophenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-(3-aminopropyl)-N-[[3-[2-[2-(3-chlorophenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide is CS(=O)(=O)N(CCCN)Cc1cccc(-c2nc(NCCc3cccc(Cl)c3)ncc2F)c1.
What is the InChIKey of N-(3-aminopropyl)-N-[[3-[2-[2-(3-chlorophenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is RPTMUCXOAXIWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN5O2S/c1-33(31,32)30(12-4-10-26)16-18-6-2-7-19(13-18)22-21(25)15-28-23(29-22)27-11-9-17-5-3-8-20(24)14-17/h2-3,5-8,13-15H,4,9-12,16,26H2,1H3,(H,27,28,29).
What are the key properties of N-(3-aminopropyl)-N-[[3-[2-[2-(3-chlorophenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide?
N-(3-aminopropyl)-N-[[3-[2-[2-(3-chlorophenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 492.02 g/mol, XLogP of 3.70, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[[3-[2-[2-(3-chlorophenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 58603508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).