4-(6-amino-5-chloro-3-pyridinyl)-N-(2-fluoroethyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-N-propylpyrimidin-2-amine

C19H24ClFN6O — CID 135188714

IUPAC4-(6-amino-5-chloro-3-pyridinyl)-N-(2-fluoroethyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-N-propylpyrimidin-2-amine
SMILESCCCN(CCF)c1nc(-c2cnc(N)c(Cl)c2)cc(N2C[C@@H]3C[C@H]2CO3)n1
InChIInChI=1S/C19H24ClFN6O/c1-2-4-26(5-3-21)19-24-16(12-6-15(20)18(22)23-9-12)8-17(25-19)27-10-14-7-13(27)11-28-14/h6,8-9,13-14H,2-5,7,10-11H2,1H3,(H2,22,23)/t13-,14-/m0/s1
InChIKeyYDSXNYYNGVJYKK-KBPBESRZSA-N
MW406.89 g/mol
LogP2.94
Rot. Bonds7

About 4-(6-amino-5-chloro-3-pyridinyl)-N-(2-fluoroethyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-N-propylpyrimidin-2-amine

4-(6-amino-5-chloro-3-pyridinyl)-N-(2-fluoroethyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-N-propylpyrimidin-2-amine (PubChem CID 135188714) has the molecular formula C19H24ClFN6O and a molecular weight of 406.89 g/mol. Its IUPAC name is 4-(6-amino-5-chloro-3-pyridinyl)-N-(2-fluoroethyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-N-propylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(6-amino-5-chloro-3-pyridinyl)-N-(2-fluoroethyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-N-propylpyrimidin-2-amine
PubChem CID135188714
Molecular FormulaC19H24ClFN6O
Molecular Weight406.89 g/mol
Exact Mass406.17
IUPAC Name4-(6-amino-5-chloro-3-pyridinyl)-N-(2-fluoroethyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-N-propylpyrimidin-2-amine
SMILESCCCN(CCF)c1nc(-c2cnc(N)c(Cl)c2)cc(N2C[C@@H]3C[C@H]2CO3)n1
InChIInChI=1S/C19H24ClFN6O/c1-2-4-26(5-3-21)19-24-16(12-6-15(20)18(22)23-9-12)8-17(25-19)27-10-14-7-13(27)11-28-14/h6,8-9,13-14H,2-5,7,10-11H2,1H3,(H2,22,23)/t13-,14-/m0/s1
InChIKeyYDSXNYYNGVJYKK-KBPBESRZSA-N
XLogP2.94
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(6-amino-5-chloro-3-pyridinyl)-N-(2-fluoroethyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-N-propylpyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-5-chloro-3-pyridinyl)-N-(2-fluoroethyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-N-propylpyrimidin-2-amine?
The IUPAC name of 4-(6-amino-5-chloro-3-pyridinyl)-N-(2-fluoroethyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-N-propylpyrimidin-2-amine (CID 135188714) is 4-(6-amino-5-chloro-3-pyridinyl)-N-(2-fluoroethyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-N-propylpyrimidin-2-amine.
What is the SMILES notation for 4-(6-amino-5-chloro-3-pyridinyl)-N-(2-fluoroethyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-N-propylpyrimidin-2-amine?
The canonical SMILES for 4-(6-amino-5-chloro-3-pyridinyl)-N-(2-fluoroethyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-N-propylpyrimidin-2-amine is CCCN(CCF)c1nc(-c2cnc(N)c(Cl)c2)cc(N2C[C@@H]3C[C@H]2CO3)n1.
What is the InChIKey of 4-(6-amino-5-chloro-3-pyridinyl)-N-(2-fluoroethyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-N-propylpyrimidin-2-amine?
The InChIKey is YDSXNYYNGVJYKK-KBPBESRZSA-N. The full InChI is InChI=1S/C19H24ClFN6O/c1-2-4-26(5-3-21)19-24-16(12-6-15(20)18(22)23-9-12)8-17(25-19)27-10-14-7-13(27)11-28-14/h6,8-9,13-14H,2-5,7,10-11H2,1H3,(H2,22,23)/t13-,14-/m0/s1.
What are the key properties of 4-(6-amino-5-chloro-3-pyridinyl)-N-(2-fluoroethyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-N-propylpyrimidin-2-amine?
4-(6-amino-5-chloro-3-pyridinyl)-N-(2-fluoroethyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-N-propylpyrimidin-2-amine has a molecular weight of 406.89 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-5-chloro-3-pyridinyl)-N-(2-fluoroethyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-N-propylpyrimidin-2-amine is sourced from PubChem (CID 135188714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).