N-[2-[[6-amino-2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoylpyrimidin-4-yl]amino]ethyl]-N-methylformamide

C22H23ClFN7OS — CID 170725009

IUPACN-[2-[[6-amino-2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoylpyrimidin-4-yl]amino]ethyl]-N-methylformamide
SMILES[H]/N=C(\C)c1c(N)nc(-c2ccc(NSc3cc(Cl)ccc3F)cc2)nc1NCCN(C)C=O
InChIInChI=1S/C22H23ClFN7OS/c1-13(25)19-20(26)28-21(29-22(19)27-9-10-31(2)12-32)14-3-6-16(7-4-14)30-33-18-11-15(23)5-8-17(18)24/h3-8,11-12,25,30H,9-10H2,1-2H3,(H3,26,27,28,29)/b25-13+
InChIKeyLBNFPAUTMMKZJG-DHRITJCHSA-N
MW487.99 g/mol
LogP4.53
Rot. Bonds10

About N-[2-[[6-amino-2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoylpyrimidin-4-yl]amino]ethyl]-N-methylformamide

N-[2-[[6-amino-2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoylpyrimidin-4-yl]amino]ethyl]-N-methylformamide (PubChem CID 170725009) has the molecular formula C22H23ClFN7OS and a molecular weight of 487.99 g/mol. Its IUPAC name is N-[2-[[6-amino-2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoylpyrimidin-4-yl]amino]ethyl]-N-methylformamide.

Molecular Properties

Compound NameN-[2-[[6-amino-2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoylpyrimidin-4-yl]amino]ethyl]-N-methylformamide
PubChem CID170725009
Molecular FormulaC22H23ClFN7OS
Molecular Weight487.99 g/mol
Exact Mass487.14
IUPAC NameN-[2-[[6-amino-2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoylpyrimidin-4-yl]amino]ethyl]-N-methylformamide
SMILES[H]/N=C(\C)c1c(N)nc(-c2ccc(NSc3cc(Cl)ccc3F)cc2)nc1NCCN(C)C=O
InChIInChI=1S/C22H23ClFN7OS/c1-13(25)19-20(26)28-21(29-22(19)27-9-10-31(2)12-32)14-3-6-16(7-4-14)30-33-18-11-15(23)5-8-17(18)24/h3-8,11-12,25,30H,9-10H2,1-2H3,(H3,26,27,28,29)/b25-13+
InChIKeyLBNFPAUTMMKZJG-DHRITJCHSA-N
XLogP4.53
TPSA120.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.99
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-amino-2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoylpyrimidin-4-yl]amino]ethyl]-N-methylformamide?
The IUPAC name of N-[2-[[6-amino-2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoylpyrimidin-4-yl]amino]ethyl]-N-methylformamide (CID 170725009) is N-[2-[[6-amino-2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoylpyrimidin-4-yl]amino]ethyl]-N-methylformamide.
What is the SMILES notation for N-[2-[[6-amino-2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoylpyrimidin-4-yl]amino]ethyl]-N-methylformamide?
The canonical SMILES for N-[2-[[6-amino-2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoylpyrimidin-4-yl]amino]ethyl]-N-methylformamide is [H]/N=C(\C)c1c(N)nc(-c2ccc(NSc3cc(Cl)ccc3F)cc2)nc1NCCN(C)C=O.
What is the InChIKey of N-[2-[[6-amino-2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoylpyrimidin-4-yl]amino]ethyl]-N-methylformamide?
The InChIKey is LBNFPAUTMMKZJG-DHRITJCHSA-N. The full InChI is InChI=1S/C22H23ClFN7OS/c1-13(25)19-20(26)28-21(29-22(19)27-9-10-31(2)12-32)14-3-6-16(7-4-14)30-33-18-11-15(23)5-8-17(18)24/h3-8,11-12,25,30H,9-10H2,1-2H3,(H3,26,27,28,29)/b25-13+.
What are the key properties of N-[2-[[6-amino-2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoylpyrimidin-4-yl]amino]ethyl]-N-methylformamide?
N-[2-[[6-amino-2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoylpyrimidin-4-yl]amino]ethyl]-N-methylformamide has a molecular weight of 487.99 g/mol, XLogP of 4.53, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-amino-2-[4-[(5-chloro-2-fluorophenyl)sulfanylamino]phenyl]-5-ethanimidoylpyrimidin-4-yl]amino]ethyl]-N-methylformamide is sourced from PubChem (CID 170725009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).