2-[4-(aminomethyl)-2-fluorophenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine

C22H24FN5O2S — CID 145350605

IUPAC2-[4-(aminomethyl)-2-fluorophenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine
SMILESCOc1ncc(N2CCOCC2)cc1SNc1ccnc(-c2ccc(CN)cc2F)c1
InChIInChI=1S/C22H24FN5O2S/c1-29-22-21(12-17(14-26-22)28-6-8-30-9-7-28)31-27-16-4-5-25-20(11-16)18-3-2-15(13-24)10-19(18)23/h2-5,10-12,14H,6-9,13,24H2,1H3,(H,25,27)
InChIKeyZIZVYYADEQWNCO-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.71
Rot. Bonds7

About 2-[4-(aminomethyl)-2-fluorophenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine

2-[4-(aminomethyl)-2-fluorophenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine (PubChem CID 145350605) has the molecular formula C22H24FN5O2S and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-2-fluorophenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine.

Molecular Properties

Compound Name2-[4-(aminomethyl)-2-fluorophenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine
PubChem CID145350605
Molecular FormulaC22H24FN5O2S
Molecular Weight441.53 g/mol
Exact Mass441.16
IUPAC Name2-[4-(aminomethyl)-2-fluorophenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine
SMILESCOc1ncc(N2CCOCC2)cc1SNc1ccnc(-c2ccc(CN)cc2F)c1
InChIInChI=1S/C22H24FN5O2S/c1-29-22-21(12-17(14-26-22)28-6-8-30-9-7-28)31-27-16-4-5-25-20(11-16)18-3-2-15(13-24)10-19(18)23/h2-5,10-12,14H,6-9,13,24H2,1H3,(H,25,27)
InChIKeyZIZVYYADEQWNCO-UHFFFAOYSA-N
XLogP3.71
TPSA85.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-2-fluorophenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine?
The IUPAC name of 2-[4-(aminomethyl)-2-fluorophenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine (CID 145350605) is 2-[4-(aminomethyl)-2-fluorophenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine.
What is the SMILES notation for 2-[4-(aminomethyl)-2-fluorophenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine?
The canonical SMILES for 2-[4-(aminomethyl)-2-fluorophenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine is COc1ncc(N2CCOCC2)cc1SNc1ccnc(-c2ccc(CN)cc2F)c1.
What is the InChIKey of 2-[4-(aminomethyl)-2-fluorophenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine?
The InChIKey is ZIZVYYADEQWNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2S/c1-29-22-21(12-17(14-26-22)28-6-8-30-9-7-28)31-27-16-4-5-25-20(11-16)18-3-2-15(13-24)10-19(18)23/h2-5,10-12,14H,6-9,13,24H2,1H3,(H,25,27).
What are the key properties of 2-[4-(aminomethyl)-2-fluorophenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine?
2-[4-(aminomethyl)-2-fluorophenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine has a molecular weight of 441.53 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-2-fluorophenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine is sourced from PubChem (CID 145350605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).