6-(2-amino-3-chloro-4-pyridinyl)-3,6-difluoro-1-[(4-methyloxan-4-yl)methyl]pyridin-2-amine

C17H21ClF2N4O — CID 66955102

IUPAC6-(2-amino-3-chloro-4-pyridinyl)-3,6-difluoro-1-[(4-methyloxan-4-yl)methyl]pyridin-2-amine
SMILESCC1(CN2C(N)=C(F)C=CC2(F)c2ccnc(N)c2Cl)CCOCC1
InChIInChI=1S/C17H21ClF2N4O/c1-16(5-8-25-9-6-16)10-24-15(22)12(19)2-4-17(24,20)11-3-7-23-14(21)13(11)18/h2-4,7H,5-6,8-10,22H2,1H3,(H2,21,23)
InChIKeyDDEQYVQOYAUHLS-UHFFFAOYSA-N
MW370.83 g/mol
LogP3.23
Rot. Bonds3

About 6-(2-amino-3-chloro-4-pyridinyl)-3,6-difluoro-1-[(4-methyloxan-4-yl)methyl]pyridin-2-amine

6-(2-amino-3-chloro-4-pyridinyl)-3,6-difluoro-1-[(4-methyloxan-4-yl)methyl]pyridin-2-amine (PubChem CID 66955102) has the molecular formula C17H21ClF2N4O and a molecular weight of 370.83 g/mol. Its IUPAC name is 6-(2-amino-3-chloro-4-pyridinyl)-3,6-difluoro-1-[(4-methyloxan-4-yl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name6-(2-amino-3-chloro-4-pyridinyl)-3,6-difluoro-1-[(4-methyloxan-4-yl)methyl]pyridin-2-amine
PubChem CID66955102
Molecular FormulaC17H21ClF2N4O
Molecular Weight370.83 g/mol
Exact Mass370.14
IUPAC Name6-(2-amino-3-chloro-4-pyridinyl)-3,6-difluoro-1-[(4-methyloxan-4-yl)methyl]pyridin-2-amine
SMILESCC1(CN2C(N)=C(F)C=CC2(F)c2ccnc(N)c2Cl)CCOCC1
InChIInChI=1S/C17H21ClF2N4O/c1-16(5-8-25-9-6-16)10-24-15(22)12(19)2-4-17(24,20)11-3-7-23-14(21)13(11)18/h2-4,7H,5-6,8-10,22H2,1H3,(H2,21,23)
InChIKeyDDEQYVQOYAUHLS-UHFFFAOYSA-N
XLogP3.23
TPSA77.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.83
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-amino-3-chloro-4-pyridinyl)-3,6-difluoro-1-[(4-methyloxan-4-yl)methyl]pyridin-2-amine?
The IUPAC name of 6-(2-amino-3-chloro-4-pyridinyl)-3,6-difluoro-1-[(4-methyloxan-4-yl)methyl]pyridin-2-amine (CID 66955102) is 6-(2-amino-3-chloro-4-pyridinyl)-3,6-difluoro-1-[(4-methyloxan-4-yl)methyl]pyridin-2-amine.
What is the SMILES notation for 6-(2-amino-3-chloro-4-pyridinyl)-3,6-difluoro-1-[(4-methyloxan-4-yl)methyl]pyridin-2-amine?
The canonical SMILES for 6-(2-amino-3-chloro-4-pyridinyl)-3,6-difluoro-1-[(4-methyloxan-4-yl)methyl]pyridin-2-amine is CC1(CN2C(N)=C(F)C=CC2(F)c2ccnc(N)c2Cl)CCOCC1.
What is the InChIKey of 6-(2-amino-3-chloro-4-pyridinyl)-3,6-difluoro-1-[(4-methyloxan-4-yl)methyl]pyridin-2-amine?
The InChIKey is DDEQYVQOYAUHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClF2N4O/c1-16(5-8-25-9-6-16)10-24-15(22)12(19)2-4-17(24,20)11-3-7-23-14(21)13(11)18/h2-4,7H,5-6,8-10,22H2,1H3,(H2,21,23).
What are the key properties of 6-(2-amino-3-chloro-4-pyridinyl)-3,6-difluoro-1-[(4-methyloxan-4-yl)methyl]pyridin-2-amine?
6-(2-amino-3-chloro-4-pyridinyl)-3,6-difluoro-1-[(4-methyloxan-4-yl)methyl]pyridin-2-amine has a molecular weight of 370.83 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-amino-3-chloro-4-pyridinyl)-3,6-difluoro-1-[(4-methyloxan-4-yl)methyl]pyridin-2-amine is sourced from PubChem (CID 66955102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).